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

C16H17F3N2O2 — CID 58155189

IUPAC2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)C3CC3(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H17F3N2O2/c1-15(8-23-7-14(20)21-15)10-4-9(2-3-12(10)17)5-13(22)11-6-16(11,18)19/h2-4,11H,5-8H2,1H3,(H2,20,21)/t11?,15-/m0/s1
InChIKeyLVFRQPGTAHKKTA-MHTVFEQDSA-N
MW326.32 g/mol
LogP2.20
Rot. Bonds4

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

2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 58155189) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID58155189
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESC[C@@]1(c2cc(CC(=O)C3CC3(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C16H17F3N2O2/c1-15(8-23-7-14(20)21-15)10-4-9(2-3-12(10)17)5-13(22)11-6-16(11,18)19/h2-4,11H,5-8H2,1H3,(H2,20,21)/t11?,15-/m0/s1
InChIKeyLVFRQPGTAHKKTA-MHTVFEQDSA-N
XLogP2.20
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
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-(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
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
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(3,3-difluorocyclobutyl)ethanone
CID 58155251

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The IUPAC name of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (CID 58155189) is 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone.
What is the SMILES notation for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The canonical SMILES for 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone is C[C@@]1(c2cc(CC(=O)C3CC3(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is LVFRQPGTAHKKTA-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(8-23-7-14(20)21-15)10-4-9(2-3-12(10)17)5-13(22)11-6-16(11,18)19/h2-4,11H,5-8H2,1H3,(H2,20,21)/t11?,15-/m0/s1.
What are the key properties of 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 326.32 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 2-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 58155189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).