(15S)-10-(3-chlorophenyl)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 199454
• 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)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H20ClN3O4/c28-16-5-3-4-15(12-16)25-24-19(18-6-1-2-7-20(18)29-24)14-21-26(32)30(27(33)31(21)25)17-8-9-22-23(13-17)35-11-10-34-22/h1-9,12-13,21,25,29H,10-11,14H2/t21-,25?/m0/s1
• InChIKey: VQEDPWLEXSVTDR-BWDMCYIDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255364
• PubChem CID: 16399403

CALCULATED PROPERTIES

• Acid pKa: 12.927091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5515885
• LogD (pH = 7.4): 4.551587
• Log P: 4.5515885
• Molar Refractivity: 129.2936 cm^3
• Polarizability: 51.028896 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds