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

C13H14F3N3O2 — CID 50991411

IUPACN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
SMILESC[C@@]1(c2cc(NC(=O)C(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C13H14F3N3O2/c1-13(6-21-5-10(17)19-13)8-4-7(2-3-9(8)14)18-12(20)11(15)16/h2-4,11H,5-6H2,1H3,(H2,17,19)(H,18,20)/t13-/m0/s1
InChIKeyZRPRTCIDHNWTKY-ZDUSSCGKSA-N
MW301.27 g/mol
LogP1.63
Rot. Bonds3

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

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide (PubChem CID 50991411) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
PubChem CID50991411
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide
SMILESC[C@@]1(c2cc(NC(=O)C(F)F)ccc2F)COCC(N)=N1
InChIInChI=1S/C13H14F3N3O2/c1-13(6-21-5-10(17)19-13)8-4-7(2-3-9(8)14)18-12(20)11(15)16/h2-4,11H,5-6H2,1H3,(H2,17,19)(H,18,20)/t13-/m0/s1
InChIKeyZRPRTCIDHNWTKY-ZDUSSCGKSA-N
XLogP1.63
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide (CID 50991411) is N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide is C[C@@]1(c2cc(NC(=O)C(F)F)ccc2F)COCC(N)=N1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide?
The InChIKey is ZRPRTCIDHNWTKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-13(6-21-5-10(17)19-13)8-4-7(2-3-9(8)14)18-12(20)11(15)16/h2-4,11H,5-6H2,1H3,(H2,17,19)(H,18,20)/t13-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide?
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide has a molecular weight of 301.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2,2-difluoroacetamide is sourced from PubChem (CID 50991411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).