3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H20FN5O2 — CID 94521484

About 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 94521484) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

• Compound Name: 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• PubChem CID: 94521484
• Molecular Formula: C17H20FN5O2
• Molecular Weight: 345.38 g/mol
• Exact Mass: 345.16
• IUPAC Name: 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
• SMILES: O=[N+]([O-])c1cc(F)ccc1N1CCC[C@H]1c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H20FN5O2/c18-12-7-8-13(15(11-12)23(24)25)21-10-4-5-14(21)17-20-19-16-6-2-1-3-9-22(16)17/h7-8,11,14H,1-6,9-10H2/t14-/m0/s1
• InChIKey: UFMMJQDCAFUNGT-AWEZNQCLSA-N
• XLogP: 3.39
• TPSA: 77.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.38
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The IUPAC name of 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 94521484) is 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

What is the SMILES notation for 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The canonical SMILES for 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=[N+]([O-])c1cc(F)ccc1N1CCC[C@H]1c1nnc2n1CCCCC2.

What is the InChIKey of 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

The InChIKey is UFMMJQDCAFUNGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN5O2/c18-12-7-8-13(15(11-12)23(24)25)21-10-4-5-14(21)17-20-19-16-6-2-1-3-9-22(16)17/h7-8,11,14H,1-6,9-10H2/t14-/m0/s1.

What are the key properties of 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?

3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 345.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 94521484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).