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

• ChemBase ID: 196295
• Molecular Formular: C27H21ClN4O4
• Molecular Mass: 500.93304
• Monoisotopic Mass: 500.12513285
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(Cl)cccc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(Cc2ccccc2Cl)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H21ClN4O4/c28-21-10-3-1-6-17(21)14-30-15-24(33)31-23(27(30)34)13-20-19-9-2-4-11-22(19)29-25(20)26(31)16-7-5-8-18(12-16)32(35)36/h1-12,23,26,29H,13-15H2/t23-,26?/m0/s1
• InChIKey: TXRMVICKKCKMHD-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2-chlorophenyl)methyl]-2-(3-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-[(2-chlorophenyl)methyl]-2-(3-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: 164252205
• PubChem CID: 16398749

CALCULATED PROPERTIES

• Acid pKa: 15.169904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.284609
• LogD (pH = 7.4): 4.284609
• Log P: 4.284609
• Molar Refractivity: 135.0568 cm^3
• Polarizability: 52.284267 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds