1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one

C20H24F4N2O3 — CID 58155319

IUPAC1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one
SMILESC[C@@]1(c2cc(CC(=O)C(CC3CCCO3)C(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C20H24F4N2O3/c1-19(11-28-10-18(25)26-19)14-7-12(4-5-16(14)21)8-17(27)15(20(22,23)24)9-13-3-2-6-29-13/h4-5,7,13,15H,2-3,6,8-11H2,1H3,(H2,25,26)/t13?,15?,19-/m0/s1
InChIKeyATHQAWNOYJKFFS-XBMPDCEQSA-N
MW416.42 g/mol
LogP3.29
Rot. Bonds6

About 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one

1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one (PubChem CID 58155319) has the molecular formula C20H24F4N2O3 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one.

Molecular Properties

Compound Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one
PubChem CID58155319
Molecular FormulaC20H24F4N2O3
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one
SMILESC[C@@]1(c2cc(CC(=O)C(CC3CCCO3)C(F)(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C20H24F4N2O3/c1-19(11-28-10-18(25)26-19)14-7-12(4-5-16(14)21)8-17(27)15(20(22,23)24)9-13-3-2-6-29-13/h4-5,7,13,15H,2-3,6,8-11H2,1H3,(H2,25,26)/t13?,15?,19-/m0/s1
InChIKeyATHQAWNOYJKFFS-XBMPDCEQSA-N
XLogP3.29
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-(fluoromethyl)-3-(oxolan-2-yl)propanamide
CID 67763701
1-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-4,4,4-trifluorobutan-2-one
CID 58155294
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251
2-[3-(5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)ethanone
CID 58155324
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone
CID 58155279
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58563102
(5R)-5-[2-fluoro-5-(4-methylsulfanylbutyl)phenyl]-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 159326418
2-[3-[(5R)-3-amino-6-fluoro-5,6-dimethyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-ethyl-1,3-oxazol-4-yl)ethanone
CID 58563162
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]ethanone;formic acid
CID 159469424
2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(5-chloropyrazin-2-yl)ethanone
CID 58118845
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;formic acid
CID 157310645
2-[3-[(5S)-3-amino-5,7,7-trimethyl-2,6-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58562974

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one?
The IUPAC name of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one (CID 58155319) is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one.
What is the SMILES notation for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one?
The canonical SMILES for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one is C[C@@]1(c2cc(CC(=O)C(CC3CCCO3)C(F)(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one?
The InChIKey is ATHQAWNOYJKFFS-XBMPDCEQSA-N. The full InChI is InChI=1S/C20H24F4N2O3/c1-19(11-28-10-18(25)26-19)14-7-12(4-5-16(14)21)8-17(27)15(20(22,23)24)9-13-3-2-6-29-13/h4-5,7,13,15H,2-3,6,8-11H2,1H3,(H2,25,26)/t13?,15?,19-/m0/s1.
What are the key properties of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one?
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one has a molecular weight of 416.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-4,4,4-trifluoro-3-(oxolan-2-ylmethyl)butan-2-one is sourced from PubChem (CID 58155319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).