N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide

C21H21N5O3 — CID 118557524

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)nn2)cc1
InChIInChI=1S/C21H21N5O3/c1-14-7-9-15(10-8-14)11-26-12-16(23-24-26)20(27)22-17-13-29-19-6-4-3-5-18(19)25(2)21(17)28/h3-10,12,17H,11,13H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyAZWHPJBBPHBGSP-KRWDZBQOSA-N
MW391.43 g/mol
LogP1.79
Rot. Bonds4

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide (PubChem CID 118557524) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
PubChem CID118557524
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)nn2)cc1
InChIInChI=1S/C21H21N5O3/c1-14-7-9-15(10-8-14)11-26-12-16(23-24-26)20(27)22-17-13-29-19-6-4-3-5-18(19)25(2)21(17)28/h3-10,12,17H,11,13H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyAZWHPJBBPHBGSP-KRWDZBQOSA-N
XLogP1.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
1-benzyl-N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]triazole-4-carboxamide
CID 158091336
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
CID 118557391
(2E)-2-[[methyl-[(4-methylphenyl)methyl]amino]methylidene]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-enamide
CID 146641445
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6-phenoxypyridine-2-carboxamide
CID 118557336
1-benzyl-N-[(7R,9S)-5,9-dimethyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]triazole-4-carboxamide
CID 134201668
1-benzyl-N-[(3R)-5-methyl-4-oxo-3,9-dihydro-2H-cyclopenta[h][1,5]benzothiazepin-3-yl]triazole-4-carboxamide;methane
CID 159417985
1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557228

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide (CID 118557524) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)nn2)cc1.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is AZWHPJBBPHBGSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-7-9-15(10-8-14)11-26-12-16(23-24-26)20(27)22-17-13-29-19-6-4-3-5-18(19)25(2)21(17)28/h3-10,12,17H,11,13H2,1-2H3,(H,22,27)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118557524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).