9-(4-chlorophenyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 216837
• Molecular Formular: C24H13ClN2O
• Molecular Mass: 380.82582
• Monoisotopic Mass: 380.07164073
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)Cl)cccc3
• Canonical SMILES: Clc1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C24H13ClN2O/c25-15-11-9-14(10-12-15)19-13-26-22-16-5-1-2-6-17(16)24(28)27-20-8-4-3-7-18(20)21(19)23(22)27/h1-13H
• InChIKey: OBVROWWKNWIHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-chlorophenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-(4-chlorophenyl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272747
• PubChem CID: 8016381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.357707
• LogD (pH = 7.4): 5.3582892
• Log P: 5.358297
• Molar Refractivity: 109.9033 cm^3
• Polarizability: 47.318516 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds