1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one

C12H14FNO3 — CID 176611690

IUPAC1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one
SMILESCOCC(=O)C[C@H]1COc2cc(F)ccc2N1
InChIInChI=1S/C12H14FNO3/c1-16-7-10(15)5-9-6-17-12-4-8(13)2-3-11(12)14-9/h2-4,9,14H,5-7H2,1H3/t9-/m0/s1
InChIKeySLXUDWGMCMLOHW-VIFPVBQESA-N
MW239.25 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one

1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one (PubChem CID 176611690) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one
PubChem CID176611690
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one
SMILESCOCC(=O)C[C@H]1COc2cc(F)ccc2N1
InChIInChI=1S/C12H14FNO3/c1-16-7-10(15)5-9-6-17-12-4-8(13)2-3-11(12)14-9/h2-4,9,14H,5-7H2,1H3/t9-/m0/s1
InChIKeySLXUDWGMCMLOHW-VIFPVBQESA-N
XLogP1.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one with MolForge

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Related Compounds

(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanol
CID 68554157
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
methyl 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)acetate
CID 175222678
N-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)-2-methoxyacetamide
CID 110475783
methyl 2-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 137332483
2-[(3R)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95073231
4-(2,5-difluorophenyl)-1-methoxybutan-2-one
CID 62320357
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate
CID 176861752
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84626822
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
7-fluoro-3-methoxy-2,3-dihydrochromen-4-one
CID 130039343

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one?
The IUPAC name of 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one (CID 176611690) is 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one.
What is the SMILES notation for 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one?
The canonical SMILES for 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one is COCC(=O)C[C@H]1COc2cc(F)ccc2N1.
What is the InChIKey of 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one?
The InChIKey is SLXUDWGMCMLOHW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14FNO3/c1-16-7-10(15)5-9-6-17-12-4-8(13)2-3-11(12)14-9/h2-4,9,14H,5-7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one?
1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one has a molecular weight of 239.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-3-methoxypropan-2-one is sourced from PubChem (CID 176611690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).