5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

C22H21N5O3 — CID 174232330

IUPAC5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(C3CCc4ccccc43)n2)COc2ccccc21
InChIInChI=1S/C22H21N5O3/c1-27-17-8-4-5-9-18(17)30-12-16(22(27)29)23-21(28)20-24-19(25-26-20)15-11-10-13-6-2-3-7-14(13)15/h2-9,15-16H,10-12H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyGWUHQVMLDCUOBS-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.04
Rot. Bonds3

About 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide

5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 174232330) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID174232330
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(C3CCc4ccccc43)n2)COc2ccccc21
InChIInChI=1S/C22H21N5O3/c1-27-17-8-4-5-9-18(17)30-12-16(22(27)29)23-21(28)20-24-19(25-26-20)15-11-10-13-6-2-3-7-14(13)15/h2-9,15-16H,10-12H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyGWUHQVMLDCUOBS-UHFFFAOYSA-N
XLogP2.04
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 140802441
(3S)-3-amino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 159310214
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091
(7S)-7-amino-7,9-dihydro-6H-oxepino[3,2-b]pyridin-8-one;5-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;5-(2,3-dihydro-1H-inden-1-yl)-N-[(7S)-8-oxo-7,9-dihydro-6H-oxepino[3,2-b]pyridin-7-yl]-1H-1,2,4-triazole-3-carboxamide;ethyl 5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylate;methane;hydrochloride
CID 158692746
5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 166555354
lithium;5-(2,3-dihydro-1H-inden-1-yl)-1H-1,2,4-triazole-3-carboxylic acid;hydroxide
CID 172816163
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673
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-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (CID 174232330) is 5-(2,3-dihydro-1H-inden-1-yl)-N-(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-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(C3CCc4ccccc43)n2)COc2ccccc21.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is GWUHQVMLDCUOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-27-17-8-4-5-9-18(17)30-12-16(22(27)29)23-21(28)20-24-19(25-26-20)15-11-10-13-6-2-3-7-14(13)15/h2-9,15-16H,10-12H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide?
5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 174232330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).