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

C24H26FN5O6 — CID 55549551

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55549551) has the molecular formula C24H26FN5O6 and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
• PubChem CID: 55549551
• Molecular Formula: C24H26FN5O6
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.19
• IUPAC Name: N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
• SMILES: COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OC
• InChI: InChI=1S/C24H26FN5O6/c1-34-10-11-36-21-14-19(30(32)33)16(13-20(21)35-2)24(31)26-18-12-15(7-8-17(18)25)23-28-27-22-6-4-3-5-9-29(22)23/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,26,31)
• InChIKey: PFLDMVZDBHZHBV-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 130.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?

The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55549551) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

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

The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)cc1OC.

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

The InChIKey is PFLDMVZDBHZHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O6/c1-34-10-11-36-21-14-19(30(32)33)16(13-20(21)35-2)24(31)26-18-12-15(7-8-17(18)25)23-28-27-22-6-4-3-5-9-29(22)23/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,26,31).

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 499.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55549551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).