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

C19H18N6O3 — CID 118557362

IUPAC2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C19H18N6O3/c1-24-15-9-5-6-10-16(15)28-12-14(19(24)27)20-18(26)17-21-23-25(22-17)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeySDSKXUMJPYXQBG-AWEZNQCLSA-N
MW378.39 g/mol
LogP0.88
Rot. Bonds4

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

2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide (PubChem CID 118557362) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
PubChem CID118557362
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C19H18N6O3/c1-24-15-9-5-6-10-16(15)28-12-14(19(24)27)20-18(26)17-21-23-25(22-17)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeySDSKXUMJPYXQBG-AWEZNQCLSA-N
XLogP0.88
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide with MolForge

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Related Compounds

Gsk2982772
CID 77108121
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 118557139
1-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 118557293
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118564396
(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309049
5-benzyl-N-[(3S)-6,8-difluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 142416001
Ripk1-IN-16
CID 155357328
3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide
CID 44459067
5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 137644221
5-benzyl-N-[(3S)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164611147
5-benzyl-N-[(3R)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164617735
5-benzyl-N-[(3R)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164624738

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide (CID 118557362) is 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
The InChIKey is SDSKXUMJPYXQBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-24-15-9-5-6-10-16(15)28-12-14(19(24)27)20-18(26)17-21-23-25(22-17)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,20,26)/t14-/m0/s1.
What are the key properties of 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide is sourced from PubChem (CID 118557362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).