(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one

C21H23NO3 — CID 25178795

IUPAC(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one
SMILESCOC[C@]1(C)OC(=O)[C@@](C)(Cc2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-20(14-16-10-6-4-7-11-16)19(23)25-21(2,15-24-3)18(22-20)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyMHABMGTWBMXDEH-RTWAWAEBSA-N
MW337.42 g/mol
LogP3.44
Rot. Bonds5

About (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one

(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one (PubChem CID 25178795) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one.

Molecular Properties

Compound Name(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one
PubChem CID25178795
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one
SMILESCOC[C@]1(C)OC(=O)[C@@](C)(Cc2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C21H23NO3/c1-20(14-16-10-6-4-7-11-16)19(23)25-21(2,15-24-3)18(22-20)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/t20-,21+/m1/s1
InChIKeyMHABMGTWBMXDEH-RTWAWAEBSA-N
XLogP3.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417433
ethyl (2S)-2-[(E,1S)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417434
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(2-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417439
ethyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-(3-fluorophenyl)-3,4-dihydropyrrole-2-carboxylate
CID 162417440
ethyl (R,E)-2-((2,6-difluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino)-2,4-diphenylbut-3-enoate
CID 166436606
Benzeneacetic acid, alpha-[(diphenylmethylene)amino]-, ethyl ester
CID 6426031
(2R,3S,6S)-2-ethyl-5-phenyl-6-propan-2-yl-7-oxa-4-azaspiro[2.5]oct-4-en-8-one
CID 11821723
5,5-Dimethyl-3-phenyl-5,6-dihydro-2H-1,4-oxazin-2-on
CID 121015119

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one?
The IUPAC name of (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one (CID 25178795) is (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one.
What is the SMILES notation for (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one?
The canonical SMILES for (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one is COC[C@]1(C)OC(=O)[C@@](C)(Cc2ccccc2)N=C1c1ccccc1.
What is the InChIKey of (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one?
The InChIKey is MHABMGTWBMXDEH-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-20(14-16-10-6-4-7-11-16)19(23)25-21(2,15-24-3)18(22-20)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one?
(3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one has a molecular weight of 337.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-benzyl-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-1,4-oxazin-2-one is sourced from PubChem (CID 25178795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).