(10R,11S,15R,16S)-13-(2H-1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-16-carboxamide

• ChemBase ID: 192640
• Molecular Formular: C22H17N3O5
• Molecular Mass: 403.38748
• Monoisotopic Mass: 403.11682066
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1[C@@H]2C=Cc2c1cccc2)C(=O)N)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)N)cccc3
• InChI: InChI=1S/C22H17N3O5/c23-20(26)19-18-17(14-7-5-11-3-1-2-4-13(11)25(14)19)21(27)24(22(18)28)12-6-8-15-16(9-12)30-10-29-15/h1-9,14,17-19H,10H2,(H2,23,26)/t14-,17-,18-,19+/m1/s1
• InChIKey: TWZVPEFMBBUEMX-AXUOBQJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248550
• PubChem CID: 6573361

CALCULATED PROPERTIES

• Acid pKa: 12.392449
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4581774
• LogD (pH = 7.4): 1.4581732
• Log P: 1.4581774
• Molar Refractivity: 105.5805 cm^3
• Polarizability: 40.273083 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