1H,2H,3H,4H,5H,7H-[1,3]diazepino[2,1-b]quinazolin-7-one

• ChemBase ID: 185677
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n12c(nc3c(c1=O)cccc3)NCCCC2
• Canonical SMILES: O=c1c2ccccc2nc2n1CCCCN2
• InChI: InChI=1S/C12H13N3O/c16-11-9-5-1-2-6-10(9)14-12-13-7-3-4-8-15(11)12/h1-2,5-6H,3-4,7-8H2,(H,13,14)
• InChIKey: VXLQEGSDBDDJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,7H-[1,3]diazepino[2,1-b]quinazolin-7-one
• IUPAC Traditional name: 1H,2H,3H,4H,5H-[1,3]diazepino[2,1-b]quinazolin-7-one

Database IDs

• PubChem SID: 164241587
• PubChem CID: 5403383

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7498776
• LogD (pH = 7.4): 1.3837999
• Log P: 1.4041445
• Molar Refractivity: 63.401 cm^3
• Polarizability: 22.75589 Å^3
• Polar Surface Area: 44.7 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds