(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C10H11FN2O2 — CID 67076961

IUPAC(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2c(F)cccc21
InChIInChI=1S/C10H11FN2O2/c1-13-8-4-2-3-6(11)9(8)15-5-7(12)10(13)14/h2-4,7H,5,12H2,1H3/t7-/m0/s1
InChIKeyDBGCJXJOXYIHDX-ZETCQYMHSA-N
MW210.21 g/mol
LogP0.51
Rot. Bonds

About (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 67076961) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID67076961
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2c(F)cccc21
InChIInChI=1S/C10H11FN2O2/c1-13-8-4-2-3-6(11)9(8)15-5-7(12)10(13)14/h2-4,7H,5,12H2,1H3/t7-/m0/s1
InChIKeyDBGCJXJOXYIHDX-ZETCQYMHSA-N
XLogP0.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-4-methyl-1,4-benzoxazin-3-one
CID 66697398
3,5,9-trimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230329
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621513
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619055
N-(9-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-2-methyl-N'-(1,2,2,3,3-pentafluoropropyl)propanediamide
CID 87853496
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
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
8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 82229656
(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 67076961) is (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N)COc2c(F)cccc21.
What is the InChIKey of (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is DBGCJXJOXYIHDX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-13-8-4-2-3-6(11)9(8)15-5-7(12)10(13)14/h2-4,7H,5,12H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 210.21 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-9-fluoro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 67076961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).