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

• ChemBase ID: 212194
• Molecular Formular: C27H20ClN3O4
• Molecular Mass: 485.9184
• Monoisotopic Mass: 485.11423382
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C27H20ClN3O4/c1-35-26(33)18-10-3-5-12-21(18)31-25(32)22-14-19-17-9-2-4-11-20(17)29-23(19)24(30(22)27(31)34)15-7-6-8-16(28)13-15/h2-13,22,24,29H,14H2,1H3/t22-,24?/m0/s1
• InChIKey: ISYMECMDAGTCIO-OWJIYDKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(15S)-10-(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-13-yl]benzoate
• IUPAC Traditional name: methyl 2-[(15S)-10-(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-13-yl]benzoate

Database IDs

• PubChem SID: 164268104
• PubChem CID: 16404314

CALCULATED PROPERTIES

• Acid pKa: 12.919161
• 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: 51.141956 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