(9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

C15H16FN7O — CID 125165083

About (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

(9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (PubChem CID 125165083) has the molecular formula C15H16FN7O and a molecular weight of 329.34 g/mol. Its IUPAC name is (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
• PubChem CID: 125165083
• Molecular Formula: C15H16FN7O
• Molecular Weight: 329.34 g/mol
• Exact Mass: 329.14
• IUPAC Name: (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
• SMILES: O=C(NCc1nc2ccc(F)cc2[nH]1)[C@H]1CCCCn2nnnc21
• InChI: InChI=1S/C15H16FN7O/c16-9-4-5-11-12(7-9)19-13(18-11)8-17-15(24)10-3-1-2-6-23-14(10)20-21-22-23/h4-5,7,10H,1-3,6,8H2,(H,17,24)(H,18,19)/t10-/m0/s1
• InChIKey: BZAQMZXDOFXAEB-JTQLQIEISA-N
• XLogP: 1.27
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.34
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

The IUPAC name of (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide (CID 125165083) is (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide.

What is the SMILES notation for (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

The canonical SMILES for (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is O=C(NCc1nc2ccc(F)cc2[nH]1)[C@H]1CCCCn2nnnc21.

What is the InChIKey of (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

The InChIKey is BZAQMZXDOFXAEB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FN7O/c16-9-4-5-11-12(7-9)19-13(18-11)8-17-15(24)10-3-1-2-6-23-14(10)20-21-22-23/h4-5,7,10H,1-3,6,8H2,(H,17,24)(H,18,19)/t10-/m0/s1.

What are the key properties of (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide?

(9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide has a molecular weight of 329.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide is sourced from PubChem (CID 125165083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).