(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C12H13ClN4O4 — CID 131744784

IUPAC(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(-c3n[nH]c(=O)o3)cc21.Cl
InChIInChI=1S/C12H12N4O4.ClH/c1-16-8-4-6(10-14-15-12(18)20-10)2-3-9(8)19-5-7(13)11(16)17;/h2-4,7H,5,13H2,1H3,(H,15,18);1H/t7-;/m0./s1
InChIKeyGUFGYYDGOQSEGJ-FJXQXJEOSA-N
MW312.71 g/mol
LogP0.13
Rot. Bonds1

About (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 131744784) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID131744784
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(-c3n[nH]c(=O)o3)cc21.Cl
InChIInChI=1S/C12H12N4O4.ClH/c1-16-8-4-6(10-14-15-12(18)20-10)2-3-9(8)19-5-7(13)11(16)17;/h2-4,7H,5,13H2,1H3,(H,15,18);1H/t7-;/m0./s1
InChIKeyGUFGYYDGOQSEGJ-FJXQXJEOSA-N
XLogP0.13
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
5-(1,4-dimethyl-2,3-dihydroquinoxalin-6-yl)-3H-1,3,4-oxadiazol-2-one
CID 146425094
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3H-1,3,4-oxadiazol-2-one
CID 146425104
(3S)-3-amino-5-methyl-7-[1-[2-(methylamino)ethyl]tetrazol-5-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 134417450
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156842869
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 148939602
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 131744784) is (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(-c3n[nH]c(=O)o3)cc21.Cl.
What is the InChIKey of (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is GUFGYYDGOQSEGJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H12N4O4.ClH/c1-16-8-4-6(10-14-15-12(18)20-10)2-3-9(8)19-5-7(13)11(16)17;/h2-4,7H,5,13H2,1H3,(H,15,18);1H/t7-;/m0./s1.
What are the key properties of (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 312.71 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 131744784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).