(1S,11S,12R,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-11-carboxamide

• ChemBase ID: 192573
• Molecular Formular: C23H19N3O5
• Molecular Mass: 417.41406
• Monoisotopic Mass: 417.13247072
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2c2c(C=C1)cccc2)C(=O)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]2N1C=Cc1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H19N3O5/c24-21(27)20-18-17(19-14-4-2-1-3-12(14)7-8-25(19)20)22(28)26(23(18)29)13-5-6-15-16(11-13)31-10-9-30-15/h1-8,11,17-20H,9-10H2,(H2,24,27)/t17-,18+,19+,20-/m0/s1
• InChIKey: STSYHFSOMPQGNX-NMLBUPMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,12R,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxamide
• IUPAC Traditional name: (1S,11S,12R,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.0^2,^7.0^1^2,^1^6]hexadeca-2(7),3,5,8-tetraene-11-carboxamide

Database IDs

• PubChem SID: 164248483
• PubChem CID: 6352592

CALCULATED PROPERTIES

• Acid pKa: 12.38204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5126457
• LogD (pH = 7.4): 0.8212438
• Log P: 0.9548541
• Molar Refractivity: 109.4146 cm^3
• Polarizability: 42.100536 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds