methyl 4-[(15S)-13-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

• ChemBase ID: 196558
• Molecular Formular: C27H20ClN3O4
• Molecular Mass: 485.9184
• Monoisotopic Mass: 485.11423382
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1cccc(c1)Cl
• InChI: InChI=1S/C27H20ClN3O4/c1-35-26(33)16-11-9-15(10-12-16)24-23-20(19-7-2-3-8-21(19)29-23)14-22-25(32)30(27(34)31(22)24)18-6-4-5-17(28)13-18/h2-13,22,24,29H,14H2,1H3/t22-,24?/m0/s1
• InChIKey: REBDNGNSDPWJKJ-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(15S)-13-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[(15S)-13-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

Database IDs

• PubChem SID: 164252468
• PubChem CID: 16398803

CALCULATED PROPERTIES

• Acid pKa: 12.92627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.041933
• LogD (pH = 7.4): 5.0419316
• Log P: 5.041933
• Molar Refractivity: 130.3615 cm^3
• Polarizability: 51.14131 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds