3H,4H,5H,7H,8H,9H,10H,10aH-pyrido[1,2-a][1,4]diazepine

• ChemBase ID: 110159
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: C1CCN2CCCN=CC2C1
• Canonical SMILES: C1N=CC2N(CC1)CCCC2
• InChI: InChI=1S/C9H16N2/c1-2-6-11-7-3-5-10-8-9(11)4-1/h8-9H,1-7H2
• InChIKey: KWPQTFXULUUCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,7H,8H,9H,10H,10aH-pyrido[1,2-a][1,4]diazepine
• IUPAC Traditional name: 3H,4H,5H,7H,8H,9H,10H,10aH-pyrido[1,2-a][1,4]diazepine
• Synonyms: 1,5-DIAZABICYCLO(5,4,0)UNDEC-5-ENE

Database IDs

• CAS Number: 41015-70-7
• PubChem SID: 162095946
• PubChem CID: 314112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.9379597
• LogD (pH = 7.4): -1.1070664
• Log P: 0.6966313
• Molar Refractivity: 46.8848 cm^3
• Polarizability: 18.109 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213954

MP Biomedicals Rare Chemical collection