(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one

C26H24N2O2 — CID 102344400

IUPAC(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
SMILESO=C1N2[C@@H](CO[C@H]2c2ccccc2)C[C@@]12Cc1ccccc1NC2c1ccccc1
InChIInChI=1S/C26H24N2O2/c29-25-26(16-21-17-30-24(28(21)25)19-11-5-2-6-12-19)15-20-13-7-8-14-22(20)27-23(26)18-9-3-1-4-10-18/h1-14,21,23-24,27H,15-17H2/t21-,23?,24+,26-/m1/s1
InChIKeyCFEPUULRCOTAKZ-BUNUEBROSA-N
MW396.49 g/mol
LogP4.71
Rot. Bonds2

About (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one

(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one (PubChem CID 102344400) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one.

Molecular Properties

Compound Name(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
PubChem CID102344400
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
SMILESO=C1N2[C@@H](CO[C@H]2c2ccccc2)C[C@@]12Cc1ccccc1NC2c1ccccc1
InChIInChI=1S/C26H24N2O2/c29-25-26(16-21-17-30-24(28(21)25)19-11-5-2-6-12-19)15-20-13-7-8-14-22(20)27-23(26)18-9-3-1-4-10-18/h1-14,21,23-24,27H,15-17H2/t21-,23?,24+,26-/m1/s1
InChIKeyCFEPUULRCOTAKZ-BUNUEBROSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one with MolForge

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Related Compounds

(3S,6R,7aR)-3-phenyl-2'-(2,3,4-trimethoxyphenyl)spiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one
CID 102344404
(3S)-1',1'-dichloro-3'-ethyl-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,2'-cyclopropane]-5-one
CID 146030844
(3R,6R,7aS)-6-(cyclohexylmethyl)-6-hydroxy-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15468747
(3S,6R,7aS)-6'-amino-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-1H-indole]-2',5-dione
CID 50994395
6-bromo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 146157635
methyl (3R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 58011495
methyl (3R,6R,7aS)-6-(3-chloropropyl)-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 97054134
ethyl (3R,6R,7aS)-5-oxo-6-phenacyl-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 56602292
ethyl (3R,6R,7aS)-6-[cyano(phenyl)methyl]-5-oxo-3-phenyl-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 101390996
(3R,6R,7aS)-3-phenyl-6-(2,2,2-trichloro-1-hydroxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11046357
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 147314351

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
The IUPAC name of (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one (CID 102344400) is (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one.
What is the SMILES notation for (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
The canonical SMILES for (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one is O=C1N2[C@@H](CO[C@H]2c2ccccc2)C[C@@]12Cc1ccccc1NC2c1ccccc1.
What is the InChIKey of (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
The InChIKey is CFEPUULRCOTAKZ-BUNUEBROSA-N. The full InChI is InChI=1S/C26H24N2O2/c29-25-26(16-21-17-30-24(28(21)25)19-11-5-2-6-12-19)15-20-13-7-8-14-22(20)27-23(26)18-9-3-1-4-10-18/h1-14,21,23-24,27H,15-17H2/t21-,23?,24+,26-/m1/s1.
What are the key properties of (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one?
(3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one has a molecular weight of 396.49 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR)-2',3-diphenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,3'-2,4-dihydro-1H-quinoline]-5-one is sourced from PubChem (CID 102344400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).