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

C16H20F2N2O2 — CID 58155266

IUPAC1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)Cc1ccc(F)c([C@]2(C)COCC(N)=N2)c1
InChIInChI=1S/C16H20F2N2O2/c1-15(2,18)13(21)7-10-4-5-12(17)11(6-10)16(3)9-22-8-14(19)20-16/h4-6H,7-9H2,1-3H3,(H2,19,20)/t16-/m0/s1
InChIKeyDCQQHWKKHYCIMW-INIZCTEOSA-N
MW310.34 g/mol
LogP2.29
Rot. Bonds4

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

1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one (PubChem CID 58155266) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one
PubChem CID58155266
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)Cc1ccc(F)c([C@]2(C)COCC(N)=N2)c1
InChIInChI=1S/C16H20F2N2O2/c1-15(2,18)13(21)7-10-4-5-12(17)11(6-10)16(3)9-22-8-14(19)20-16/h4-6H,7-9H2,1-3H3,(H2,19,20)/t16-/m0/s1
InChIKeyDCQQHWKKHYCIMW-INIZCTEOSA-N
XLogP2.29
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluoro-3-methylbutan-2-one?
The IUPAC name of 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one (CID 58155266) is 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-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-fluoro-3-methylbutan-2-one?
The canonical SMILES for 1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one is CC(C)(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-fluoro-3-methylbutan-2-one?
The InChIKey is DCQQHWKKHYCIMW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-15(2,18)13(21)7-10-4-5-12(17)11(6-10)16(3)9-22-8-14(19)20-16/h4-6H,7-9H2,1-3H3,(H2,19,20)/t16-/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-fluoro-3-methylbutan-2-one?
1-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-fluoro-3-methylbutan-2-one has a molecular weight of 310.34 g/mol, XLogP of 2.29, 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-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 58155266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).