2-benzoyl-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

• ChemBase ID: 194539
• Molecular Formular: C23H27NO
• Molecular Mass: 333.46658
• Monoisotopic Mass: 333.20926449
• SMILES: N1(C(=O)c2ccccc2)C2(CC(c3c(C1)cccc3)C)CCCCC2
• Canonical SMILES: CC1CC2(CCCCC2)N(Cc2c1cccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27NO/c1-18-16-23(14-8-3-9-15-23)24(17-20-12-6-7-13-21(18)20)22(25)19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
• InChIKey: HWGTZXHFUYPLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
• IUPAC Traditional name: 2-benzoyl-5-methyl-4,5-dihydro-1H-spiro[2-benzazepine-3,1'-cyclohexane]

Database IDs

• PubChem SID: 164250449
• PubChem CID: 2920866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4902215
• LogD (pH = 7.4): 5.4902267
• Log P: 5.4902267
• Molar Refractivity: 102.9054 cm^3
• Polarizability: 39.746975 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds