4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile

C24H20N2O — CID 10545942

IUPAC4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile
SMILESC[C@H]1C(c2ccc(C#N)cc2)N=C(c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C24H20N2O/c1-17-22(19-14-12-18(16-25)13-15-19)26-24(21-10-6-3-7-11-21)27-23(17)20-8-4-2-5-9-20/h2-15,17,22-23H,1H3/t17-,22?,23+/m0/s1
InChIKeyNVGVSQSZJGHNJQ-RBNURNQNSA-N
MW352.44 g/mol
LogP5.45
Rot. Bonds3

About 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile

4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile (PubChem CID 10545942) has the molecular formula C24H20N2O and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile
PubChem CID10545942
Molecular FormulaC24H20N2O
Molecular Weight352.44 g/mol
Exact Mass352.16
IUPAC Name4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile
SMILESC[C@H]1C(c2ccc(C#N)cc2)N=C(c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C24H20N2O/c1-17-22(19-14-12-18(16-25)13-15-19)26-24(21-10-6-3-7-11-21)27-23(17)20-8-4-2-5-9-20/h2-15,17,22-23H,1H3/t17-,22?,23+/m0/s1
InChIKeyNVGVSQSZJGHNJQ-RBNURNQNSA-N
XLogP5.45
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile with MolForge

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Related Compounds

4-(2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl)benzonitrile
CID 10616982
(4S,5S)-5-methyl-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 13191729
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
(4R,5R)-2-(3-methoxyphenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 102576070
4-[(5S)-3-phenyl-2,5-dihydro-1,2,4-oxadiazol-5-yl]benzonitrile
CID 2358226
[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 15259255
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
2-(4-cyanophenyl)-5-oxooxolane-3-carboxylic acid
CID 151580211
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
(4S,5S)-4-(methoxymethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11162788
4-[(2R)-5-oxo-2,4-diphenyl-2H-furan-3-yl]benzonitrile
CID 86338758

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile?
The IUPAC name of 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile (CID 10545942) is 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile is C[C@H]1C(c2ccc(C#N)cc2)N=C(c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile?
The InChIKey is NVGVSQSZJGHNJQ-RBNURNQNSA-N. The full InChI is InChI=1S/C24H20N2O/c1-17-22(19-14-12-18(16-25)13-15-19)26-24(21-10-6-3-7-11-21)27-23(17)20-8-4-2-5-9-20/h2-15,17,22-23H,1H3/t17-,22?,23+/m0/s1.
What are the key properties of 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile?
4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile has a molecular weight of 352.44 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,6R)-5-methyl-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazin-4-yl]benzonitrile is sourced from PubChem (CID 10545942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).