(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

C25H27FN2O3 — CID 168761535

IUPAC(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESCc1cc(C)cc(C(=O)N2CCC3(CC2)O[C@@H]2CC[C@@H](c4cccc(F)c4)N2C3=O)c1
InChIInChI=1S/C25H27FN2O3/c1-16-12-17(2)14-19(13-16)23(29)27-10-8-25(9-11-27)24(30)28-21(6-7-22(28)31-25)18-4-3-5-20(26)15-18/h3-5,12-15,21-22H,6-11H2,1-2H3/t21-,22+/m0/s1
InChIKeyAUCRRAVHQRHOCP-FCHUYYIVSA-N
MW422.50 g/mol
LogP4.14
Rot. Bonds2

About (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (PubChem CID 168761535) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
PubChem CID168761535
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESCc1cc(C)cc(C(=O)N2CCC3(CC2)O[C@@H]2CC[C@@H](c4cccc(F)c4)N2C3=O)c1
InChIInChI=1S/C25H27FN2O3/c1-16-12-17(2)14-19(13-16)23(29)27-10-8-25(9-11-27)24(30)28-21(6-7-22(28)31-25)18-4-3-5-20(26)15-18/h3-5,12-15,21-22H,6-11H2,1-2H3/t21-,22+/m0/s1
InChIKeyAUCRRAVHQRHOCP-FCHUYYIVSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one with MolForge

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Related Compounds

(5S,7aR)-1'-[3-(dimethylamino)benzoyl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761616
5-(3,5-difluorophenyl)-1'-(pyrazolo[1,5-a]pyridine-7-carbonyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761617
(5S,7aR)-1'-[2-(difluoromethoxy)benzoyl]-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761715
(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid
CID 168761565
5-(3,5-difluorophenyl)-1'-(2,2-difluoro-2-phenylethyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 170160396
(4S)-4-(3-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 886722
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 33014024
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(5S,7aR)-1'-[5-(difluoromethyl)thiophen-3-yl]-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761484
[8-(3,5-dimethylbenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 134076509
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The IUPAC name of (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (CID 168761535) is (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.
What is the SMILES notation for (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The canonical SMILES for (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is Cc1cc(C)cc(C(=O)N2CCC3(CC2)O[C@@H]2CC[C@@H](c4cccc(F)c4)N2C3=O)c1.
What is the InChIKey of (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The InChIKey is AUCRRAVHQRHOCP-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-16-12-17(2)14-19(13-16)23(29)27-10-8-25(9-11-27)24(30)28-21(6-7-22(28)31-25)18-4-3-5-20(26)15-18/h3-5,12-15,21-22H,6-11H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
(5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one has a molecular weight of 422.50 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-1'-(3,5-dimethylbenzoyl)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).