methyl 12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylate

• ChemBase ID: 230658
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)OC)cc3
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C15H16N2O3/c1-20-15(19)10-6-7-11-12(9-10)16-13-5-3-2-4-8-17(13)14(11)18/h6-7,9H,2-5,8H2,1H3
• InChIKey: HGOBOYGWOGPWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylate
• IUPAC Traditional name: methyl 12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxylate
• Synonyms: 12-Oxo-6,7,8,9,10,12-hexahydro-azepino[2,1-b]quinazoline-3-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD06660662
• PubChem SID: 164286568
• PubChem CID: 3867251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1164632
• LogD (pH = 7.4): 2.1167305
• Log P: 2.1167338
• Molar Refractivity: 76.4092 cm^3
• Polarizability: 27.90526 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%