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

C14H20ClFN2O2 — CID 120501638

IUPAC3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
SMILESCC1CN(C(=O)C(C)C(C)N)c2ccc(F)cc2O1.Cl
InChIInChI=1S/C14H19FN2O2.ClH/c1-8-7-17(14(18)9(2)10(3)16)12-5-4-11(15)6-13(12)19-8;/h4-6,8-10H,7,16H2,1-3H3;1H
InChIKeyJXSCABTZPHPHBS-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.34
Rot. Bonds2

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

3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride (PubChem CID 120501638) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
PubChem CID120501638
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
SMILESCC1CN(C(=O)C(C)C(C)N)c2ccc(F)cc2O1.Cl
InChIInChI=1S/C14H19FN2O2.ClH/c1-8-7-17(14(18)9(2)10(3)16)12-5-4-11(15)6-13(12)19-8;/h4-6,8-10H,7,16H2,1-3H3;1H
InChIKeyJXSCABTZPHPHBS-UHFFFAOYSA-N
XLogP2.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride with MolForge

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Related Compounds

4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 120563413
4-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 119335373
[(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
[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124697728
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
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119789034
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119042007
7-fluoro-2-methyl-N-(1-propylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 119035825
[(2R)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 99817323
3-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 120501103
3-amino-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120504044

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride (CID 120501638) is 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride is CC1CN(C(=O)C(C)C(C)N)c2ccc(F)cc2O1.Cl.
What is the InChIKey of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
The InChIKey is JXSCABTZPHPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2.ClH/c1-8-7-17(14(18)9(2)10(3)16)12-5-4-11(15)6-13(12)19-8;/h4-6,8-10H,7,16H2,1-3H3;1H.
What are the key properties of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 120501638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).