1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C11H11F2NO2 — CID 15006717

IUPAC1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1c2ccc(F)c(F)c2OC[C@@H]1C
InChIInChI=1S/C11H11F2NO2/c1-6-5-16-11-9(14(6)7(2)15)4-3-8(12)10(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyNPVIOUNPNULYLY-LURJTMIESA-N
MW227.21 g/mol
LogP2.10
Rot. Bonds

About 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 15006717) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID15006717
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1c2ccc(F)c(F)c2OC[C@@H]1C
InChIInChI=1S/C11H11F2NO2/c1-6-5-16-11-9(14(6)7(2)15)4-3-8(12)10(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyNPVIOUNPNULYLY-LURJTMIESA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Related Compounds

diethyl 2-[[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 11089557
(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
CID 135369732
1-(7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-15-(7H-purin-6-ylamino)pentadecan-1-one
CID 155908632
methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940826
methyl 6,7-difluoro-2,3-dihydro-1-benzofuran-3-carboxylate
CID 165462889
6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione
CID 157174443
azetidin-1-yl-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 138460625
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
1-(7-chloro-2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 82391759
7,8-difluoro-N,3-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 82234776
(7,8-difluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
CID 122153036

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 15006717) is 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1c2ccc(F)c(F)c2OC[C@@H]1C.
What is the InChIKey of 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is NPVIOUNPNULYLY-LURJTMIESA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-6-5-16-11-9(14(6)7(2)15)4-3-8(12)10(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 227.21 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 15006717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).