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

C14H15F3N2O2 — CID 58155219

IUPAC3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one
SMILESC[C@@]1(c2cc(CC(=O)C(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C14H15F3N2O2/c1-14(7-21-6-12(18)19-14)9-4-8(2-3-10(9)15)5-11(20)13(16)17/h2-4,13H,5-7H2,1H3,(H2,18,19)/t14-/m0/s1
InChIKeyJTIVHIOVSGGZOR-AWEZNQCLSA-N
MW300.28 g/mol
LogP1.80
Rot. Bonds4

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

3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one (PubChem CID 58155219) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one
PubChem CID58155219
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one
SMILESC[C@@]1(c2cc(CC(=O)C(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C14H15F3N2O2/c1-14(7-21-6-12(18)19-14)9-4-8(2-3-10(9)15)5-11(20)13(16)17/h2-4,13H,5-7H2,1H3,(H2,18,19)/t14-/m0/s1
InChIKeyJTIVHIOVSGGZOR-AWEZNQCLSA-N
XLogP1.80
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluorobutan-2-one
CID 58155232
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,4,4,4-tetrafluorobutan-2-one
CID 58155235
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,3-difluorobutan-2-one
CID 58155242

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one?
The IUPAC name of 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one (CID 58155219) is 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one is C[C@@]1(c2cc(CC(=O)C(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one?
The InChIKey is JTIVHIOVSGGZOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-14(7-21-6-12(18)19-14)9-4-8(2-3-10(9)15)5-11(20)13(16)17/h2-4,13H,5-7H2,1H3,(H2,18,19)/t14-/m0/s1.
What are the key properties of 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one?
3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one has a molecular weight of 300.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 58155219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).