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

C25H24FN5O4 — CID 172636657

IUPAC3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Cc3cccc(F)c3)N=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/h4-8,11-12,18,21,34H,13-14H2,1-3H3,(H,27,32)/t18-,21?/m0/s1
InChIKeyWBZFDSDEAIBFBT-YMXDCFFPSA-N
MW477.50 g/mol
LogP2.22
Rot. Bonds4

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

3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (PubChem CID 172636657) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
PubChem CID172636657
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Cc3cccc(F)c3)N=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/h4-8,11-12,18,21,34H,13-14H2,1-3H3,(H,27,32)/t18-,21?/m0/s1
InChIKeyWBZFDSDEAIBFBT-YMXDCFFPSA-N
XLogP2.22
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (CID 172636657) is 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)C2=NC(Cc3cccc(F)c3)N=N2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is WBZFDSDEAIBFBT-YMXDCFFPSA-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/h4-8,11-12,18,21,34H,13-14H2,1-3H3,(H,27,32)/t18-,21?/m0/s1.
What are the key properties of 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 477.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 172636657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).