1,5-bis(3-bromopropanoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 83362
• Molecular Formular: C15H16Br2N2O3
• Molecular Mass: 432.10714
• Monoisotopic Mass: 429.95276638
• SMILES: N1(c2c(cccc2)N(C(=O)CCBr)CCC1=O)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)N1CCC(=O)N(c2c1cccc2)C(=O)CCBr
• InChI: InChI=1S/C15H16Br2N2O3/c16-8-5-13(20)18-10-7-15(22)19(14(21)6-9-17)12-4-2-1-3-11(12)18/h1-4H,5-10H2
• InChIKey: PZAIEASPFMYMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(3-bromopropanoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 1,5-bis(3-bromopropanoyl)-3,4-dihydro-1,5-benzodiazepin-2-one
• Synonyms: 1,5-di(3-bromopropanoyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD00099358
• PubChem SID: 162070480
• PubChem CID: 2780171

CALCULATED PROPERTIES

• Acid pKa: 17.469463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7997763
• LogD (pH = 7.4): 1.7997763
• Log P: 1.7997763
• Molar Refractivity: 89.6975 cm^3
• Polarizability: 34.346275 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true