(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

C24H22F4N2O4 — CID 168761715

IUPAC(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
SMILESO=C(c1ccccc1OC(F)F)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C24H22F4N2O4/c25-15-11-14(12-16(26)13-15)18-5-6-20-30(18)22(32)24(34-20)7-9-29(10-8-24)21(31)17-3-1-2-4-19(17)33-23(27)28/h1-4,11-13,18,20,23H,5-10H2/t18-,20+/m0/s1
InChIKeySRQBYPPNMNJSDE-AZUAARDMSA-N
MW478.44 g/mol
LogP4.26
Rot. Bonds4

About (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

(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 (PubChem CID 168761715) has the molecular formula C24H22F4N2O4 and a molecular weight of 478.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168761715
Molecular FormulaC24H22F4N2O4
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name(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
SMILESO=C(c1ccccc1OC(F)F)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C24H22F4N2O4/c25-15-11-14(12-16(26)13-15)18-5-6-20-30(18)22(32)24(34-20)7-9-29(10-8-24)21(31)17-3-1-2-4-19(17)33-23(27)28/h1-4,11-13,18,20,23H,5-10H2/t18-,20+/m0/s1
InChIKeySRQBYPPNMNJSDE-AZUAARDMSA-N
XLogP4.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168761458
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
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
[2-(difluoromethoxy)phenyl]-[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]methanone
CID 97141421
8-[2-(difluoromethoxy)benzoyl]-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172666588
[2-(difluoromethoxy)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029867
(4-aminopiperidin-1-yl)-[2-(difluoromethoxy)-4-fluorophenyl]methanone;hydrochloride
CID 119373762
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
2-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55470739
(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
(5S)-1'-benzoyl-3-oxospiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-5-carboxylic acid
CID 168761565

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(c1ccccc1OC(F)F)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of (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?
The InChIKey is SRQBYPPNMNJSDE-AZUAARDMSA-N. The full InChI is InChI=1S/C24H22F4N2O4/c25-15-11-14(12-16(26)13-15)18-5-6-20-30(18)22(32)24(34-20)7-9-29(10-8-24)21(31)17-3-1-2-4-19(17)33-23(27)28/h1-4,11-13,18,20,23H,5-10H2/t18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168761715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).