(8S)-6-cyclopropyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 205898
• Molecular Formular: C23H20N4O4
• Molecular Mass: 416.4293
• Monoisotopic Mass: 416.14845514
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CC1)Cc1c(C2c2ccc([N+](=O)[O-])cc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2)C1CC1
• InChI: InChI=1S/C23H20N4O4/c28-20-12-25(14-9-10-14)23(29)19-11-17-16-3-1-2-4-18(16)24-21(17)22(26(19)20)13-5-7-15(8-6-13)27(30)31/h1-8,14,19,22,24H,9-12H2/t19-,22?/m0/s1
• InChIKey: BVZBHTXRLVLMED-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopropyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-cyclopropyl-2-(4-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164261808
• PubChem CID: 16401476

CALCULATED PROPERTIES

• Acid pKa: 15.169935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4216557
• LogD (pH = 7.4): 2.4216557
• Log P: 2.4216557
• Molar Refractivity: 112.8506 cm^3
• Polarizability: 43.780487 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds