(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

C28H33ClN10O7 — CID 159310214

IUPAC(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
SMILESCN1C(=O)[C@@H](N)COc2ccccc21.Cc1nc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)O)n[nH]1.Cl
InChIInChI=1S/C14H15N5O3.C10H12N2O2.C4H5N3O2.ClH/c1-8-15-12(18-17-8)13(20)16-9-7-22-11-6-4-3-5-10(11)19(2)14(9)21;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;1-2-5-3(4(8)9)7-6-2;/h3-6,9H,7H2,1-2H3,(H,16,20)(H,15,17,18);2-5,7H,6,11H2,1H3;1H3,(H,8,9)(H,5,6,7);1H/t9-;7-;;/m00../s1
InChIKeyZZJCGXNBUACUMR-FYLOVAOWSA-N
MW657.09 g/mol
LogP0.87
Rot. Bonds3

About (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

(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 (PubChem CID 159310214) has the molecular formula C28H33ClN10O7 and a molecular weight of 657.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159310214
Molecular FormulaC28H33ClN10O7
Molecular Weight657.09 g/mol
Exact Mass656.22
IUPAC Name(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
SMILESCN1C(=O)[C@@H](N)COc2ccccc21.Cc1nc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)O)n[nH]1.Cl
InChIInChI=1S/C14H15N5O3.C10H12N2O2.C4H5N3O2.ClH/c1-8-15-12(18-17-8)13(20)16-9-7-22-11-6-4-3-5-10(11)19(2)14(9)21;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;1-2-5-3(4(8)9)7-6-2;/h3-6,9H,7H2,1-2H3,(H,16,20)(H,15,17,18);2-5,7H,6,11H2,1H3;1H3,(H,8,9)(H,5,6,7);1H/t9-;7-;;/m00../s1
InChIKeyZZJCGXNBUACUMR-FYLOVAOWSA-N
XLogP0.87
TPSA234.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.09
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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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
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
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
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
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
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
(3S)-3-amino-1-methyl-3,4-dihydropyrido[3,4-b][1,4]oxazepin-2-one;ethyl 5-(1-phenylcyclopropyl)-1,2-oxazole-3-carboxylate;N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]-5-(1-phenylcyclopropyl)-1H-1,2,4-triazole-3-carboxamide;hydrochloride
CID 161098426
(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
5-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225875
5-benzyl-N-[(3S)-7-(4-hydroxybutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225850
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
5-benzyl-N-[(3R)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153276717

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@H](N)COc2ccccc21.Cc1nc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)O)n[nH]1.Cl.
What is the InChIKey of (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?
The InChIKey is ZZJCGXNBUACUMR-FYLOVAOWSA-N. The full InChI is InChI=1S/C14H15N5O3.C10H12N2O2.C4H5N3O2.ClH/c1-8-15-12(18-17-8)13(20)16-9-7-22-11-6-4-3-5-10(11)19(2)14(9)21;1-12-8-4-2-3-5-9(8)14-6-7(11)10(12)13;1-2-5-3(4(8)9)7-6-2;/h3-6,9H,7H2,1-2H3,(H,16,20)(H,15,17,18);2-5,7H,6,11H2,1H3;1H3,(H,8,9)(H,5,6,7);1H/t9-;7-;;/m00../s1.
What are the key properties of (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?
(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 has a molecular weight of 657.09 g/mol, XLogP of 0.87, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159310214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).