(11S)-N-[2-(3-fluorophenyl)ethyl]-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: 213327
• Molecular Formular: C27H22FN3O2
• Molecular Mass: 439.4808832
• Monoisotopic Mass: 439.16960518
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCc2cc(F)ccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22FN3O2/c28-17-7-5-6-16(14-17)12-13-29-26(32)23-15-21-18-8-3-4-11-22(18)30-24(21)25-19-9-1-2-10-20(19)27(33)31(23)25/h1-11,14,23,25,30H,12-13,15H2,(H,29,32)/t23-,25?/m0/s1
• InChIKey: MCGFMPYSRINADF-LFQPHHBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-[2-(3-fluorophenyl)ethyl]-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-[2-(3-fluorophenyl)ethyl]-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: 164269237
• PubChem CID: 16404995

CALCULATED PROPERTIES

• Acid pKa: 14.02289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1278667
• LogD (pH = 7.4): 4.1278667
• Log P: 4.1278667
• Molar Refractivity: 124.1736 cm^3
• Polarizability: 47.98632 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds