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

C15H17F3N2O2 — CID 58155242

IUPAC1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
SMILESCC(F)(F)C(=O)Cc1ccc(F)c([C@]2(C)COCC(N)=N2)c1
InChIInChI=1S/C15H17F3N2O2/c1-14(8-22-7-13(19)20-14)10-5-9(3-4-11(10)16)6-12(21)15(2,17)18/h3-5H,6-8H2,1-2H3,(H2,19,20)/t14-/m0/s1
InChIKeyNIAOPQWNEVKKOE-AWEZNQCLSA-N
MW314.31 g/mol
LogP2.20
Rot. Bonds4

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

1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one (PubChem CID 58155242) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one.

Molecular Properties

Compound Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
PubChem CID58155242
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
SMILESCC(F)(F)C(=O)Cc1ccc(F)c([C@]2(C)COCC(N)=N2)c1
InChIInChI=1S/C15H17F3N2O2/c1-14(8-22-7-13(19)20-14)10-5-9(3-4-11(10)16)6-12(21)15(2,17)18/h3-5H,6-8H2,1-2H3,(H2,19,20)/t14-/m0/s1
InChIKeyNIAOPQWNEVKKOE-AWEZNQCLSA-N
XLogP2.20
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-Methyl-5-(3-phenylphenyl)-2,6-dihydro-1,4-oxazin-3-amine;2,2,2-trifluoroacetic acid
CID 54760868
4-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]cyclohexa-2,4-dien-1-one
CID 58118816
3-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-1H-pyridazin-6-one
CID 58118862
3-[2-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]acetyl]-1H-pyridazin-6-one
CID 58118877
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]propan-2-one
CID 58155188
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
CID 58155189
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3-chlorocyclobutyl)ethanone
CID 58155201
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(oxolan-3-yl)ethanone
CID 58155202
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypropan-2-one
CID 58155218
3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one
CID 58155219
2-[3-(5-Amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-1-(1-methylcyclopropyl)ethanone
CID 58155221
2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(1-methylcyclopropyl)ethanone
CID 58155225

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]-3,3-difluorobutan-2-one?
The IUPAC name of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one (CID 58155242) is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-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]-3,3-difluorobutan-2-one?
The canonical SMILES for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one is CC(F)(F)C(=O)Cc1ccc(F)c([C@]2(C)COCC(N)=N2)c1.
What is the InChIKey of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one?
The InChIKey is NIAOPQWNEVKKOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-14(8-22-7-13(19)20-14)10-5-9(3-4-11(10)16)6-12(21)15(2,17)18/h3-5H,6-8H2,1-2H3,(H2,19,20)/t14-/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]-3,3-difluorobutan-2-one?
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one has a molecular weight of 314.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3,3-difluorobutan-2-one is sourced from PubChem (CID 58155242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).