(9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C22H25FN6 — CID 142606893

About (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 142606893) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

• Compound Name: (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• PubChem CID: 142606893
• Molecular Formula: C22H25FN6
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.21
• IUPAC Name: (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
• SMILES: Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)cc4)(C2)C3)cn1
• InChI: InChI=1S/C22H25FN6/c1-15-10-28(14-24-15)22-11-21(12-22,13-22)26-20-25-19-18(4-2-3-9-29(19)27-20)16-5-7-17(23)8-6-16/h5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,26,27)/t18-,21?,22?/m0/s1
• InChIKey: ZALNMHMJXFINHH-XTWGIRIWSA-N
• XLogP: 3.98
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The IUPAC name of (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 142606893) is (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

What is the SMILES notation for (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The canonical SMILES for (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4ccc(F)cc4)(C2)C3)cn1.

What is the InChIKey of (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

The InChIKey is ZALNMHMJXFINHH-XTWGIRIWSA-N. The full InChI is InChI=1S/C22H25FN6/c1-15-10-28(14-24-15)22-11-21(12-22,13-22)26-20-25-19-18(4-2-3-9-29(19)27-20)16-5-7-17(23)8-6-16/h5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,26,27)/t18-,21?,22?/m0/s1.

What are the key properties of (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?

(9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 392.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(4-fluorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 142606893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).