N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide

C17H20F3N3O2 — CID 50991029

IUPACN-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC1(C)OCC(N)=N[C@]1(C)c1cc(NC(=O)C2CC2(F)F)ccc1F
InChIInChI=1S/C17H20F3N3O2/c1-15(2)16(3,23-13(21)8-25-15)10-6-9(4-5-12(10)18)22-14(24)11-7-17(11,19)20/h4-6,11H,7-8H2,1-3H3,(H2,21,23)(H,22,24)/t11?,16-/m1/s1
InChIKeyMCRXUAVCBDLIAE-WVQRXBFSSA-N
MW355.36 g/mol
LogP2.80
Rot. Bonds3

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

N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 50991029) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID50991029
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC NameN-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCC1(C)OCC(N)=N[C@]1(C)c1cc(NC(=O)C2CC2(F)F)ccc1F
InChIInChI=1S/C17H20F3N3O2/c1-15(2)16(3,23-13(21)8-25-15)10-6-9(4-5-12(10)18)22-14(24)11-7-17(11,19)20/h4-6,11H,7-8H2,1-3H3,(H2,21,23)(H,22,24)/t11?,16-/m1/s1
InChIKeyMCRXUAVCBDLIAE-WVQRXBFSSA-N
XLogP2.80
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide (CID 50991029) is N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is CC1(C)OCC(N)=N[C@]1(C)c1cc(NC(=O)C2CC2(F)F)ccc1F.
What is the InChIKey of N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is MCRXUAVCBDLIAE-WVQRXBFSSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-15(2)16(3,23-13(21)8-25-15)10-6-9(4-5-12(10)18)22-14(24)11-7-17(11,19)20/h4-6,11H,7-8H2,1-3H3,(H2,21,23)(H,22,24)/t11?,16-/m1/s1.
What are the key properties of N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide?
N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 355.36 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-5,6,6-trimethyl-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 50991029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).