2-[(2E)-but-2-en-1-yloxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase ID: 219798
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OC/C=C/C
• Canonical SMILES: C/C=C/COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C17H20N2O2/c1-2-3-11-21-13-8-9-15-14(12-13)17(20)19-10-6-4-5-7-16(19)18-15/h2-3,8-9,12H,4-7,10-11H2,1H3/b3-2+
• InChIKey: BPBRIGJWPDHHGJ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-but-2-en-1-yloxy]-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC Traditional name: 2-[(2E)-but-2-en-1-yloxy]-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

Database IDs

• PubChem SID: 164275708
• PubChem CID: 17571685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.057053
• LogD (pH = 7.4): 3.0732596
• Log P: 3.0734704
• Molar Refractivity: 85.6833 cm^3
• Polarizability: 31.256376 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds