3-[(2,4-difluorophenyl)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

C25H23F2N5O4 — CID 172636644

IUPAC3-[(2,4-difluorophenyl)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(Cc3ccc(F)cc3F)N=N2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C25H23F2N5O4/c1-25(2,35)9-8-14-4-7-20-19(10-14)32(3)24(34)18(13-36-20)28-23(33)22-29-21(30-31-22)11-15-5-6-16(26)12-17(15)27/h4-7,10,12,18,21,35H,11,13H2,1-3H3,(H,28,33)/t18-,21?/m0/s1
InChIKeyPTNRCBOSFPUWMZ-YMXDCFFPSA-N
MW495.49 g/mol
LogP2.36
Rot. Bonds4

About 3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 172636644) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 CID172636644
Molecular FormulaC25H23F2N5O4
Molecular Weight495.49 g/mol
Exact Mass495.17
IUPAC Name3-[(2,4-difluorophenyl)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(Cc3ccc(F)cc3F)N=N2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C25H23F2N5O4/c1-25(2,35)9-8-14-4-7-20-19(10-14)32(3)24(34)18(13-36-20)28-23(33)22-29-21(30-31-22)11-15-5-6-16(26)12-17(15)27/h4-7,10,12,18,21,35H,11,13H2,1-3H3,(H,28,33)/t18-,21?/m0/s1
InChIKeyPTNRCBOSFPUWMZ-YMXDCFFPSA-N
XLogP2.36
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 172636642
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CID 172636657
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CID 172636658
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CID 22871708

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 172636644) is 3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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(Cc3ccc(F)cc3F)N=N2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 3-[(2,4-difluorophenyl)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 PTNRCBOSFPUWMZ-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-25(2,35)9-8-14-4-7-20-19(10-14)32(3)24(34)18(13-36-20)28-23(33)22-29-21(30-31-22)11-15-5-6-16(26)12-17(15)27/h4-7,10,12,18,21,35H,11,13H2,1-3H3,(H,28,33)/t18-,21?/m0/s1.
What are the key properties of 3-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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 495.49 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)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 172636644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).