(11S)-N-cyclopropyl-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: 211604
• Molecular Formular: C22H19N3O2
• Molecular Mass: 357.40516
• Monoisotopic Mass: 357.14772686
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC2CC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC1CC1
• InChI: InChI=1S/C22H19N3O2/c26-21(23-12-9-10-12)18-11-16-13-5-3-4-8-17(13)24-19(16)20-14-6-1-2-7-15(14)22(27)25(18)20/h1-8,12,18,20,24H,9-11H2,(H,23,26)/t18-,20?/m0/s1
• InChIKey: JRUSQVOTXCGKNI-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-N-cyclopropyl-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-cyclopropyl-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: 164267514
• PubChem CID: 16403959

CALCULATED PROPERTIES

• Acid pKa: 14.08203
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.437595
• LogD (pH = 7.4): 2.437595
• Log P: 2.437595
• Molar Refractivity: 101.8008 cm^3
• Polarizability: 39.861153 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds