(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C20H16F5N5O — CID 154587009

IUPAC(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILES[C-]#[N+]c1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1
InChIInChI=1S/C20H16F5N5O/c1-18(10-31-19(2,17(26)30-18)20(23,24)25)12-6-11(4-5-13(12)21)7-14(22)15-8-29-16(27-3)9-28-15/h4-9H,10H2,1-2H3,(H2,26,30)/b14-7-/t18-,19+/m0/s1
InChIKeySSLZRWBGPVLENZ-CFVWZZDWSA-N
MW437.37 g/mol
LogP4.56
Rot. Bonds3

About (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 154587009) has the molecular formula C20H16F5N5O and a molecular weight of 437.37 g/mol. Its IUPAC name is (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID154587009
Molecular FormulaC20H16F5N5O
Molecular Weight437.37 g/mol
Exact Mass437.13
IUPAC Name(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILES[C-]#[N+]c1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1
InChIInChI=1S/C20H16F5N5O/c1-18(10-31-19(2,17(26)30-18)20(23,24)25)12-6-11(4-5-13(12)21)7-14(22)15-8-29-16(27-3)9-28-15/h4-9H,10H2,1-2H3,(H2,26,30)/b14-7-/t18-,19+/m0/s1
InChIKeySSLZRWBGPVLENZ-CFVWZZDWSA-N
XLogP4.56
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine with MolForge

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Related Compounds

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125803
[(2R,3S)-5-amino-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyano-2-pyridinyl)ethenyl]phenyl]-2,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]methanol
CID 154601210
6-[(Z)-2-[3-[(5R)-3-amino-1,1-dihydroxy-2,5-dimethyl-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]-4-fluoropyridine-3-carbonitrile
CID 135125783
(3-amino-5-cyano-2-pyridinyl) N-[3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
CID 118193156
(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125777
(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
CID 71550223
(5R)-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126437
[3-chloro-5-(difluoromethyl)-2-pyridinyl] N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
CID 118193190
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-hex-4-yn-3-yloxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125008
(4S,6R)-4-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,1,1-trifluoropropan-2-yloxy)pyrazin-2-yl]ethenyl]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 135303660
(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-isoquinolin-3-ylethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126134

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 154587009) is (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.
What is the SMILES notation for (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is [C-]#[N+]c1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)cn1.
What is the InChIKey of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is SSLZRWBGPVLENZ-CFVWZZDWSA-N. The full InChI is InChI=1S/C20H16F5N5O/c1-18(10-31-19(2,17(26)30-18)20(23,24)25)12-6-11(4-5-13(12)21)7-14(22)15-8-29-16(27-3)9-28-15/h4-9H,10H2,1-2H3,(H2,26,30)/b14-7-/t18-,19+/m0/s1.
What are the key properties of (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
(3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 437.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-isocyanopyrazin-2-yl)ethenyl]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 154587009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).