1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C27H31N5O4 — CID 153359960

IUPAC1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.Cc1cccc(C)c1Cn1cnc(C(N)=O)n1
InChIInChI=1S/C15H17NO3.C12H14N4O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;1-8-4-3-5-9(2)10(8)6-16-7-14-12(15-16)11(13)17/h4-5,10,18H,7,9H2,1-3H3;3-5,7H,6H2,1-2H3,(H2,13,17)
InChIKeyPHCGOZQXGPJBCN-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.60
Rot. Bonds3

About 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 153359960) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID153359960
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.Cc1cccc(C)c1Cn1cnc(C(N)=O)n1
InChIInChI=1S/C15H17NO3.C12H14N4O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;1-8-4-3-5-9(2)10(8)6-16-7-14-12(15-16)11(13)17/h4-5,10,18H,7,9H2,1-3H3;3-5,7H,6H2,1-2H3,(H2,13,17)
InChIKeyPHCGOZQXGPJBCN-UHFFFAOYSA-N
XLogP2.60
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.60
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

7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 156648561
4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 165121128
4-[(6-fluoro-2-pyridinyl)methyl]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 165120994
7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 156648531
1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-7-(4-quinolin-6-yloxybut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359936
5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 153359991
1-benzyl-1,2,4-triazole-3-carboxamide;5-methyl-8-pyrrolidin-1-yl-2,3-dihydropyrido[4,3-b][1,4]oxazepin-4-one
CID 168952282
1-benzyl-N-[7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225860
7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648347
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880
methyl 3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)prop-2-ynoate;molecular hydrogen;4-phenoxypyridine-2-carboxamide
CID 156648298
7-[2-(3-methoxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-phenoxypyridine-2-carboxamide
CID 156648215

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 153359960) is 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.Cc1cccc(C)c1Cn1cnc(C(N)=O)n1.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is PHCGOZQXGPJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C12H14N4O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;1-8-4-3-5-9(2)10(8)6-16-7-14-12(15-16)11(13)17/h4-5,10,18H,7,9H2,1-3H3;3-5,7H,6H2,1-2H3,(H2,13,17).
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 489.58 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-1,2,4-triazole-3-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 153359960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).