4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one

C13H17FN2O2 — CID 119335373

IUPAC4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
SMILESCC1CN(C(=O)CCCN)c2ccc(F)cc2O1
InChIInChI=1S/C13H17FN2O2/c1-9-8-16(13(17)3-2-6-15)11-5-4-10(14)7-12(11)18-9/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyXCQLYCSSNMPCNR-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.68
Rot. Bonds3

About 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one

4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one (PubChem CID 119335373) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
PubChem CID119335373
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
SMILESCC1CN(C(=O)CCCN)c2ccc(F)cc2O1
InChIInChI=1S/C13H17FN2O2/c1-9-8-16(13(17)3-2-6-15)11-5-4-10(14)7-12(11)18-9/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyXCQLYCSSNMPCNR-UHFFFAOYSA-N
XLogP1.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119804230
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501638
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119042007
[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124697728
[(1S,3S)-3-aminocyclohexyl]-[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 125134962
(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120636162
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
1-[6-(4-amino-1-hydroxybutyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340785
1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 129392948
7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 119035825
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
The IUPAC name of 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one (CID 119335373) is 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one is CC1CN(C(=O)CCCN)c2ccc(F)cc2O1.
What is the InChIKey of 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
The InChIKey is XCQLYCSSNMPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9-8-16(13(17)3-2-6-15)11-5-4-10(14)7-12(11)18-9/h4-5,7,9H,2-3,6,8,15H2,1H3.
What are the key properties of 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one?
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one has a molecular weight of 252.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one is sourced from PubChem (CID 119335373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).