5-benzyl-N-ethyl-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

C27H29N5O4 — CID 146226011

IUPAC5-benzyl-N-ethyl-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
SMILESCCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)[C@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O
InChIInChI=1S/C27H29N5O4/c1-5-32(26(34)24-28-23(29-30-24)16-18-9-7-6-8-10-18)21-17-36-22-12-11-19(13-14-27(2,3)35)15-20(22)31(4)25(21)33/h6-12,15,21,35H,5,16-17H2,1-4H3,(H,28,29,30)/t21-/m0/s1
InChIKeyWJHCQRLAIIXYSQ-NRFANRHFSA-N
MW487.56 g/mol
LogP2.40
Rot. Bonds5

About 5-benzyl-N-ethyl-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-benzyl-N-ethyl-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 146226011) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-benzyl-N-ethyl-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-benzyl-N-ethyl-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 CID146226011
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name5-benzyl-N-ethyl-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
SMILESCCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)[C@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O
InChIInChI=1S/C27H29N5O4/c1-5-32(26(34)24-28-23(29-30-24)16-18-9-7-6-8-10-18)21-17-36-22-12-11-19(13-14-27(2,3)35)15-20(22)31(4)25(21)33/h6-12,15,21,35H,5,16-17H2,1-4H3,(H,28,29,30)/t21-/m0/s1
InChIKeyWJHCQRLAIIXYSQ-NRFANRHFSA-N
XLogP2.40
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-benzyl-N-ethyl-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-benzyl-N-ethyl-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 146226011) is 5-benzyl-N-ethyl-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-benzyl-N-ethyl-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-benzyl-N-ethyl-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 CCN(C(=O)c1n[nH]c(Cc2ccccc2)n1)[C@H]1COc2ccc(C#CC(C)(C)O)cc2N(C)C1=O.
What is the InChIKey of 5-benzyl-N-ethyl-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 WJHCQRLAIIXYSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-5-32(26(34)24-28-23(29-30-24)16-18-9-7-6-8-10-18)21-17-36-22-12-11-19(13-14-27(2,3)35)15-20(22)31(4)25(21)33/h6-12,15,21,35H,5,16-17H2,1-4H3,(H,28,29,30)/t21-/m0/s1.
What are the key properties of 5-benzyl-N-ethyl-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-benzyl-N-ethyl-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 487.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-ethyl-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 146226011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).