(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

C25H23NO2 — CID 134865520

IUPAC(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@H](c2ccccc2)N2C[C@@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C25H23NO2/c27-25-24-23(20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)16-26(24)22(17-28-25)19-12-6-2-7-13-19/h1-15,21-24H,16-17H2/t21-,22+,23-,24-/m0/s1
InChIKeyTWXHOORGLXKBCG-KIHHCIJBSA-N
MW369.46 g/mol
LogP4.54
Rot. Bonds3

About (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 134865520) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID134865520
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@H](c2ccccc2)N2C[C@@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C25H23NO2/c27-25-24-23(20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)16-26(24)22(17-28-25)19-12-6-2-7-13-19/h1-15,21-24H,16-17H2/t21-,22+,23-,24-/m0/s1
InChIKeyTWXHOORGLXKBCG-KIHHCIJBSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl-piperidyl-diphenylacetate
CID 226492
2-Phenyl-2-(piperidin-1-yl)ethyl diphenylacetate--hydrogen chloride (1/1)
CID 57170
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
Acetic acid, diphenyl-, beta-(4-methyl-1-piperazinyl)phenethyl ester, methobromide
CID 59604
Ammonium, diethyl(alpha-(hydroxymethyl)benzyl)methyl-, bromide, diphenylacetate
CID 24833116
Piperidinium, 1-(alpha-(hydroxymethyl)benzyl)-1-methyl-, bromide, diphenylacetate
CID 24842917
(R,S)-Fmoc-1,3-dihydro-2H-isoindole carboxylic acid
CID 2756130
(4R,8aS)-4-Phenyl-8a-(trifluoromethyl)hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 15953691
(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 15953692
(S)-Methyl 1-tritylpyrrolidine-2-carboxylate
CID 11337721
(1S,4S,8R,8aR)-1,4-dibenzyl-8-[(1E)-buta-1,3-dienyl]-7-methylidene-4,6,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-one
CID 24066948
methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-phenylacetate
CID 76320620

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 134865520) is (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is O=C1OC[C@H](c2ccccc2)N2C[C@@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]12.
What is the InChIKey of (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is TWXHOORGLXKBCG-KIHHCIJBSA-N. The full InChI is InChI=1S/C25H23NO2/c27-25-24-23(20-14-8-3-9-15-20)21(18-10-4-1-5-11-18)16-26(24)22(17-28-25)19-12-6-2-7-13-19/h1-15,21-24H,16-17H2/t21-,22+,23-,24-/m0/s1.
What are the key properties of (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 369.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 134865520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).