N-(3-chlorophenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide

• ChemBase ID: 196545
• Molecular Formular: C21H23ClN4O3
• Molecular Mass: 414.88532
• Monoisotopic Mass: 414.1458683
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4cc(Cl)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23ClN4O3/c22-16-3-1-4-17(10-16)24-19(27)7-8-23-21(29)25-11-14-9-15(13-25)18-5-2-6-20(28)26(18)12-14/h1-6,10,14-15H,7-9,11-13H2,(H,23,29)(H,24,27)
• InChIKey: CVJDJVCOTWRRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanamide

Database IDs

• PubChem SID: 164252455
• PubChem CID: 1801132

CALCULATED PROPERTIES

• Acid pKa: 13.724516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97356135
• LogD (pH = 7.4): 0.97356164
• Log P: 0.9735618
• Molar Refractivity: 113.9337 cm^3
• Polarizability: 41.95085 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds