2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-one

• ChemBase ID: 178283
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1ccc2c(c1)NCC(=O)NC2
• Canonical SMILES: O=C1CNc2c(CN1)cccc2
• InChI: InChI=1S/C9H10N2O/c12-9-6-10-8-4-2-1-3-7(8)5-11-9/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: YDCUQJVYYWANPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-one
• IUPAC Traditional name: 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
• Synonyms: 2,3,4,5-Tetrahydro-1H-1,4-benzodiazepin-3-one; 1,2,4,5-Tetrahydro-3H-1,4-benzodiazepin-3-one

Database IDs

• CAS Number: 168080-43-1
• PubChem SID: 164234193
• PubChem CID: 22353222

CALCULATED PROPERTIES

• Acid pKa: 14.269207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09190058
• LogD (pH = 7.4): 0.091967106
• Log P: 0.09196801
• Molar Refractivity: 47.6099 cm^3
• Polarizability: 17.467476 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T293010

These compounds have stimulating activity on type 2 arginine vasopressin receptor (V2 receptor) and are useful as preventive or therapeutic agents for diabetes insipidus, night pollakiuria, night enuresis, overactive bladder, haemophilia, or Von Willebran

REFERENCES

• Stromblad, S., et al.: Chem. Biol., et al.: 3, 881 (1996)
• Kireeva, M., et al.: J. Biol. Chem., 273, 3090 (1996)
• Nakamura, I., et al.: J. Cell. Sci.,112, 3985 (1996)
• Ward, K., et al.: Drug Metab. Dispos., 27, 1232 (1996)
• Miller, W., et al.: J. Med. Che