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

C26H26FN5O4 — CID 146225857

IUPACN-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H26FN5O4/c1-4-32-20-13-16(10-11-26(2,3)35)8-9-21(20)36-15-19(25(32)34)28-24(33)23-29-22(30-31-23)14-17-6-5-7-18(27)12-17/h5-9,12-13,19,35H,4,14-15H2,1-3H3,(H,28,33)(H,29,30,31)/t19-/m0/s1
InChIKeyTZLNCLAJSPTMRI-IBGZPJMESA-N
MW491.52 g/mol
LogP2.20
Rot. Bonds5

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

N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225857) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID146225857
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H26FN5O4/c1-4-32-20-13-16(10-11-26(2,3)35)8-9-21(20)36-15-19(25(32)34)28-24(33)23-29-22(30-31-23)14-17-6-5-7-18(27)12-17/h5-9,12-13,19,35H,4,14-15H2,1-3H3,(H,28,33)(H,29,30,31)/t19-/m0/s1
InChIKeyTZLNCLAJSPTMRI-IBGZPJMESA-N
XLogP2.20
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
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 N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 146225857) is N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is CCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(F)c3)n2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is TZLNCLAJSPTMRI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-4-32-20-13-16(10-11-26(2,3)35)8-9-21(20)36-15-19(25(32)34)28-24(33)23-29-22(30-31-23)14-17-6-5-7-18(27)12-17/h5-9,12-13,19,35H,4,14-15H2,1-3H3,(H,28,33)(H,29,30,31)/t19-/m0/s1.
What are the key properties of N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).