3-amino-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 192252
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(cc3)N
• Canonical SMILES: Nc1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C13H15N3O/c14-9-5-6-10-11(8-9)15-12-4-2-1-3-7-16(12)13(10)17/h5-6,8H,1-4,7,14H2
• InChIKey: JEAQVGQVKSRSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 3-amino-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164248162
• PubChem CID: 906128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2798909
• LogD (pH = 7.4): 1.2842747
• Log P: 1.284331
• Molar Refractivity: 69.0843 cm^3
• Polarizability: 24.599699 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds