(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride

C17H18ClN3O4 — CID 176729340

IUPAC(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCC(=O)c3ccccn3)cc21.Cl
InChIInChI=1S/C17H17N3O4.ClH/c1-20-14-8-11(5-6-16(14)24-9-12(18)17(20)22)23-10-15(21)13-4-2-3-7-19-13;/h2-8,12H,9-10,18H2,1H3;1H/t12-;/m0./s1
InChIKeyLLHUHOAKPRXHOM-YDALLXLXSA-N
MW363.80 g/mol
LogP1.45
Rot. Bonds4

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

(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (PubChem CID 176729340) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
PubChem CID176729340
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
SMILESCN1C(=O)[C@@H](N)COc2ccc(OCC(=O)c3ccccn3)cc21.Cl
InChIInChI=1S/C17H17N3O4.ClH/c1-20-14-8-11(5-6-16(14)24-9-12(18)17(20)22)23-10-15(21)13-4-2-3-7-19-13;/h2-8,12H,9-10,18H2,1H3;1H/t12-;/m0./s1
InChIKeyLLHUHOAKPRXHOM-YDALLXLXSA-N
XLogP1.45
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516289
(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516320
2-[(3-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)oxy]-2-cyclopropylacetamide;hydrochloride
CID 175596465
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516373
(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516260
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156842869
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;hydrochloride
CID 130298996
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride (CID 176729340) is (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is CN1C(=O)[C@@H](N)COc2ccc(OCC(=O)c3ccccn3)cc21.Cl.
What is the InChIKey of (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
The InChIKey is LLHUHOAKPRXHOM-YDALLXLXSA-N. The full InChI is InChI=1S/C17H17N3O4.ClH/c1-20-14-8-11(5-6-16(14)24-9-12(18)17(20)22)23-10-15(21)13-4-2-3-7-19-13;/h2-8,12H,9-10,18H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride?
(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride has a molecular weight of 363.80 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 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-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride is sourced from PubChem (CID 176729340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).