N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 227313
• Molecular Formular: C18H23FN6O
• Molecular Mass: 358.4132232
• Monoisotopic Mass: 358.19173761
• SMILES: c1(c(n2nnnc2)ccc(c1)F)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)n1cnnn1
• InChI: InChI=1S/C18H23FN6O/c19-14-6-7-17(25-12-21-22-23-25)15(10-14)18(26)20-11-13-4-3-9-24-8-2-1-5-16(13)24/h6-7,10,12-13,16H,1-5,8-9,11H2,(H,20,26)/t13-,16+/m0/s1
• InChIKey: PDZAAGXHZJJVTR-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-fluoro-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-fluoro-2-(1,2,3,4-tetrazol-1-yl)benzamide

Database IDs

• PubChem SID: 164283223
• PubChem CID: 71754442

CALCULATED PROPERTIES

• Acid pKa: 14.2054825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.69032
• LogD (pH = 7.4): -0.3294458
• Log P: 1.6667852
• Molar Refractivity: 99.1669 cm^3
• Polarizability: 36.672894 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds