3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one

C11H14N2O2S — CID 156843043

IUPAC3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCSc1ccc2c(c1)N(C)C(=O)C(N)CO2
InChIInChI=1S/C11H14N2O2S/c1-13-9-5-7(16-2)3-4-10(9)15-6-8(12)11(13)14/h3-5,8H,6,12H2,1-2H3
InChIKeyJLAKWLIZXJYKOH-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.09
Rot. Bonds1

About 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one

3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156843043) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID156843043
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCSc1ccc2c(c1)N(C)C(=O)C(N)CO2
InChIInChI=1S/C11H14N2O2S/c1-13-9-5-7(16-2)3-4-10(9)15-6-8(12)11(13)14/h3-5,8H,6,12H2,1-2H3
InChIKeyJLAKWLIZXJYKOH-UHFFFAOYSA-N
XLogP1.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(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
(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
(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
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-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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156843043) is 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one is CSc1ccc2c(c1)N(C)C(=O)C(N)CO2.
What is the InChIKey of 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JLAKWLIZXJYKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13-9-5-7(16-2)3-4-10(9)15-6-8(12)11(13)14/h3-5,8H,6,12H2,1-2H3.
What are the key properties of 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one?
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 238.31 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156843043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).