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

C23H22N6O3 — CID 158091336

IUPAC1-benzyl-N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]triazole-4-carboxamide
SMILESCC1=Nc2cc3c(cc2C1)OC[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)C(=O)N3C
InChIInChI=1S/C23H22N6O3/c1-14-8-16-9-21-20(10-17(16)24-14)28(2)23(31)19(13-32-21)25-22(30)18-12-29(27-26-18)11-15-6-4-3-5-7-15/h3-7,9-10,12,19H,8,11,13H2,1-2H3,(H,25,30)/t19-/m0/s1
InChIKeyFODFTSUFRDTJPR-IBGZPJMESA-N
MW430.47 g/mol
LogP2.13
Rot. Bonds4

About 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

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 (PubChem CID 158091336) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]triazole-4-carboxamide
PubChem CID158091336
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-benzyl-N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]triazole-4-carboxamide
SMILESCC1=Nc2cc3c(cc2C1)OC[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)C(=O)N3C
InChIInChI=1S/C23H22N6O3/c1-14-8-16-9-21-20(10-17(16)24-14)28(2)23(31)19(13-32-21)25-22(30)18-12-29(27-26-18)11-15-6-4-3-5-7-15/h3-7,9-10,12,19H,8,11,13H2,1-2H3,(H,25,30)/t19-/m0/s1
InChIKeyFODFTSUFRDTJPR-IBGZPJMESA-N
XLogP2.13
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524
N-[(3S)-5,8-dimethyl-4-oxo-3,9-dihydro-2H-pyrrolo[2,3-h][1,5]benzoxazepin-3-yl]-2-methyl-5-[(4-methylphenyl)methyl]-1H-pyrazol-2-ium-3-carboxamide;methane
CID 158568612
1-benzyl-N-[(3S)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]imidazole-4-carboxamide
CID 118557228
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-[(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-[(3S)-5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 155678119
4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid
CID 155458708
1-benzyl-N-[7-[3-(cyclopropylamino)-3-oxopropyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146225975
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444662
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
5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-4H-pyrazole-3-carboxamide
CID 158391094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=Nc2cc3c(cc2C1)OC[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)C(=O)N3C.
What is the InChIKey of 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?
The InChIKey is FODFTSUFRDTJPR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-8-16-9-21-20(10-17(16)24-14)28(2)23(31)19(13-32-21)25-22(30)18-12-29(27-26-18)11-15-6-4-3-5-7-15/h3-7,9-10,12,19H,8,11,13H2,1-2H3,(H,25,30)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158091336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).