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

C22H23FN6O3 — CID 55533356

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2-nitroanilino)propanamide (PubChem CID 55533356) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 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]-3-(2-nitroanilino)propanamide.

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]-3-(2-nitroanilino)propanamide
• PubChem CID: 55533356
• Molecular Formula: C22H23FN6O3
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.18
• IUPAC Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2-nitroanilino)propanamide
• SMILES: O=C(CCNc1ccccc1[N+](=O)[O-])Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
• InChI: InChI=1S/C22H23FN6O3/c23-17-10-9-15(14-16(17)22-27-26-20-8-2-1-5-13-28(20)22)25-21(30)11-12-24-18-6-3-4-7-19(18)29(31)32/h3-4,6-7,9-10,14,24H,1-2,5,8,11-13H2,(H,25,30)
• InChIKey: WAEKAMWIZIBPNG-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

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]-3-(2-nitroanilino)propanamide (CID 55533356) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2-nitroanilino)propanamide.

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]-3-(2-nitroanilino)propanamide?

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]-3-(2-nitroanilino)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.

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]-3-(2-nitroanilino)propanamide?

The InChIKey is WAEKAMWIZIBPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c23-17-10-9-15(14-16(17)22-27-26-20-8-2-1-5-13-28(20)22)25-21(30)11-12-24-18-6-3-4-7-19(18)29(31)32/h3-4,6-7,9-10,14,24H,1-2,5,8,11-13H2,(H,25,30).

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]-3-(2-nitroanilino)propanamide?

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 438.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 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]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 55533356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).