3-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 220309
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OC1C(=O)Nc2c(CC1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2CCC1Oc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H19N3O3/c25-20-18(10-7-13-4-1-2-5-16(13)23-20)27-14-8-9-17-15(12-14)21(26)24-11-3-6-19(24)22-17/h1-2,4-5,8-9,12,18H,3,6-7,10-11H2,(H,23,25)
• InChIKey: YCTKQHOOTSCFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 3-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

Database IDs

• PubChem SID: 164276219
• PubChem CID: 17572131

CALCULATED PROPERTIES

• Acid pKa: 12.422018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6552513
• LogD (pH = 7.4): 2.6748865
• Log P: 2.6751468
• Molar Refractivity: 103.6629 cm^3
• Polarizability: 37.887394 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds