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

C18H21F3N2O2 — CID 58155350

IUPAC2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCC1(C)OCC(N)=N[C@]1(C)c1cc(CC(=O)C2CC2(F)F)ccc1F
InChIInChI=1S/C18H21F3N2O2/c1-16(2)17(3,23-15(22)9-25-16)11-6-10(4-5-13(11)19)7-14(24)12-8-18(12,20)21/h4-6,12H,7-9H2,1-3H3,(H2,22,23)/t12?,17-/m1/s1
InChIKeyWAYZSFDXUCOVDJ-RGUGMKFQSA-N
MW354.37 g/mol
LogP2.97
Rot. Bonds4

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

2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 58155350) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID58155350
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCC1(C)OCC(N)=N[C@]1(C)c1cc(CC(=O)C2CC2(F)F)ccc1F
InChIInChI=1S/C18H21F3N2O2/c1-16(2)17(3,23-15(22)9-25-16)11-6-10(4-5-13(11)19)7-14(24)12-8-18(12,20)21/h4-6,12H,7-9H2,1-3H3,(H2,22,23)/t12?,17-/m1/s1
InChIKeyWAYZSFDXUCOVDJ-RGUGMKFQSA-N
XLogP2.97
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The IUPAC name of 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone (CID 58155350) is 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone.
What is the SMILES notation for 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The canonical SMILES for 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone is CC1(C)OCC(N)=N[C@]1(C)c1cc(CC(=O)C2CC2(F)F)ccc1F.
What is the InChIKey of 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is WAYZSFDXUCOVDJ-RGUGMKFQSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-16(2)17(3,23-15(22)9-25-16)11-6-10(4-5-13(11)19)7-14(24)12-8-18(12,20)21/h4-6,12H,7-9H2,1-3H3,(H2,22,23)/t12?,17-/m1/s1.
What are the key properties of 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone?
2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 354.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-1-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 58155350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).