(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

  • Description:
  • Formula: C21H19FN6O2
  • Molar mass: 406.4 g mol-1
  • InChI Key: IIXWYSCJSQVBQM-LLVKDONJSA-N
(16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

Identifiers (22)

  • Standard InChI: InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 (Source: PubChem)
  • IUPAC Name: (16R)-19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (Source: PubChem)
  • PubChem CID: 71731823 (Source: PubChem)
  • SMILES String: C[C@@H]1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C (Source: PubChem)
  • Connectivity SMILES string: CC1C2=C(C=CC(=C2)F)C(=O)N(CC3=NN(C(=C3C4=CC(=C(N=C4)N)O1)C#N)C)C (Source: PubChem)
  • Standard InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N (Source: PubChem)
  • CAS Registry Number: 1454846-35-5 (Source: PubChem)
  • ChEBI ID: CHEBI:143117 (Source: PubChem)
  • ChEMBL ID: CHEMBL3286830 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID401513511 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID201027944 (Source: PubChem)
  • Wikidata ID: Q27285820 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01ED05 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Lorlatinib (Source: ChEMBL)
  • Connectivity SMILES string: C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21 (Source: ChEMBL)
  • European Medicines Agency Name: Lorlatinib (Source: ChEMBL)
  • International Nonproprietary Name: Lorlatinib (Source: ChEMBL)
  • Merck Index Name: Lorlatinib (Source: ChEMBL)
  • Preferred Name: LORLATINIB (Source: ChEMBL)
  • Standard InChI: InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 (Source: ChEMBL)
  • Standard InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N (Source: ChEMBL)
  • US Adopted Name: Lorlatinib (Source: ChEMBL)
  • Data (38)

  • Mass parameters: 406.15535203 (Source: PubChem)
  • Surface parameters: 110 (Source: PubChem)
  • Thermodynamic parameters: 1.5 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Surface parameters: 30 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Stuctural analysis: 700 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 1.5 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 406.15535203 Da (Source: PubChem)
  • Molecule statistics: 30 (Source: PubChem)
  • Molecule statistics: 7 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 700 (Source: PubChem)
  • Stuctural analysis: 307.3 (Source: PubChem)
  • Mass parameters: 406.4 g/mol (Source: PubChem)
  • Mass parameters: 406.15535203 Da (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 110 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 2.80 (Source: ChEMBL)
  • Molecule statistics: 30 (Source: ChEMBL)
  • Molecule statistics: 7 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 406.42 g/mol (Source: ChEMBL)
  • Mass parameters: 406.42 g/mol (Source: ChEMBL)
  • Molecule statistics: -0.62 (Source: ChEMBL)
  • Molecule statistics: 110.06 (Source: ChEMBL)
  • Molecule statistics: 0.61 (Source: ChEMBL)
  • Information (7)

  • Chemical formula: C21H19FN6O2 (Source: PubChem)
  • Chirality: 1 (Source: ChEMBL)
  • Chemical formula: C21H19FN6O2 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: deuterated compounds; tyrosine kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)