5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C25H24FN5O4 — CID 146225895

IUPAC5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C25H24FN5O4/c1-25(2,34)10-9-15-7-8-20-19(12-15)31(3)24(33)18(14-35-20)27-23(32)22-28-21(29-30-22)13-16-5-4-6-17(26)11-16/h4-8,11-12,18,34H,13-14H2,1-3H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
InChIKeyKHMHEHKYQQECLX-SFHVURJKSA-N
MW477.50 g/mol
LogP1.81
Rot. Bonds4

About 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225895) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID146225895
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C25H24FN5O4/c1-25(2,34)10-9-15-7-8-20-19(12-15)31(3)24(33)18(14-35-20)27-23(32)22-28-21(29-30-22)13-16-5-4-6-17(26)11-16/h4-8,11-12,18,34H,13-14H2,1-3H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
InChIKeyKHMHEHKYQQECLX-SFHVURJKSA-N
XLogP1.81
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146225895) is 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is KHMHEHKYQQECLX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-25(2,34)10-9-15-7-8-20-19(12-15)31(3)24(33)18(14-35-20)27-23(32)22-28-21(29-30-22)13-16-5-4-6-17(26)11-16/h4-8,11-12,18,34H,13-14H2,1-3H3,(H,27,32)(H,28,29,30)/t18-/m0/s1.
What are the key properties of 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).