N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C26H29FN6O3 — CID 55534402

About N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 55534402) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
• PubChem CID: 55534402
• Molecular Formula: C26H29FN6O3
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
• SMILES: CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)CC1
• InChI: InChI=1S/C26H29FN6O3/c1-17-10-13-31(14-11-17)23-9-7-19(33(35)36)16-21(23)26(34)28-18-6-8-22(27)20(15-18)25-30-29-24-5-3-2-4-12-32(24)25/h6-9,15-17H,2-5,10-14H2,1H3,(H,28,34)
• InChIKey: GPGFSLKJWMUEAH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 55534402) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)CC1.

What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

The InChIKey is GPGFSLKJWMUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-17-10-13-31(14-11-17)23-9-7-19(33(35)36)16-21(23)26(34)28-18-6-8-22(27)20(15-18)25-30-29-24-5-3-2-4-12-32(24)25/h6-9,15-17H,2-5,10-14H2,1H3,(H,28,34).

What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 492.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 55534402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).