(11S)-N-[(4-fluorophenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase ID: 213618
• Molecular Formular: C26H20FN3O2
• Molecular Mass: 425.4543032
• Monoisotopic Mass: 425.15395512
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2ccc(F)cc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H20FN3O2/c27-16-11-9-15(10-12-16)14-28-25(31)22-13-20-17-5-3-4-8-21(17)29-23(20)24-18-6-1-2-7-19(18)26(32)30(22)24/h1-12,22,24,29H,13-14H2,(H,28,31)/t22-,24?/m0/s1
• InChIKey: XADZWCNKQGOSMJ-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-[(4-fluorophenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC Traditional name: (11S)-N-[(4-fluorophenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

Database IDs

• PubChem SID: 164269528
• PubChem CID: 16405141

CALCULATED PROPERTIES

• Acid pKa: 13.9671545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8392055
• LogD (pH = 7.4): 3.8392053
• Log P: 3.8392055
• Molar Refractivity: 119.4186 cm^3
• Polarizability: 46.14192 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds