(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one

C24H23F3N2O2 — CID 154108792

IUPAC(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
SMILESO=C1NCC2(C[C@H]3CC(F)(F)CC[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1
InChIInChI=1S/C24H23F3N2O2/c25-18-3-1-2-15(10-18)16-4-5-19(28-13-16)6-7-21-20-8-9-24(26,27)12-17(20)11-23(21)14-29-22(30)31-23/h1-7,10,13,17,20-21H,8-9,11-12,14H2,(H,29,30)/t17-,20+,21-,23?/m0/s1
InChIKeyMBMDOQLPLKHOFB-OAWJOKBUSA-N
MW428.45 g/mol
LogP5.45
Rot. Bonds3

About (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one

(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one (PubChem CID 154108792) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one.

Molecular Properties

Compound Name(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
PubChem CID154108792
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
SMILESO=C1NCC2(C[C@H]3CC(F)(F)CC[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1
InChIInChI=1S/C24H23F3N2O2/c25-18-3-1-2-15(10-18)16-4-5-19(28-13-16)6-7-21-20-8-9-24(26,27)12-17(20)11-23(21)14-29-22(30)31-23/h1-7,10,13,17,20-21H,8-9,11-12,14H2,(H,29,30)/t17-,20+,21-,23?/m0/s1
InChIKeyMBMDOQLPLKHOFB-OAWJOKBUSA-N
XLogP5.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one with MolForge

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Related Compounds

(3'S,3'aR,5R,7'aR)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one
CID 154117014
(1S,3aR,5R,6R,7aR)-5,6-difluoro-1-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,5'-1,3-oxazolidine]-2'-one
CID 154095800
N-[(3S,3aR,7aR)-2-cyano-6,6-difluoro-3-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-yl]methanesulfonamide
CID 154198222
2-[(E)-2-[(1S,3aS,5R,6S,7aR)-5,6-difluorospiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,2'-1,3-dioxolane]-1-yl]ethenyl]-5-(3-fluorophenyl)pyridine
CID 56643968
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
CID 70641148
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
CID 71161869
5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinoxaline
CID 143653819
(1'R,3'aR,4S,4'aR,8'aR,9'S,9'aS)-9'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1'-methylspiro[1,3-oxazolidine-4,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-2,3'-dione
CID 90644640
9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol
CID 143653805
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 143025700
(1'S,2'S,3'R,8'R,10'R,13'R)-2'-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-13'-methylspiro[1,3-dioxolane-2,6'-12-oxatricyclo[8.3.2.03,8]pentadecane]-11'-one
CID 163737618
(3S,3aS,4S,4aR,9aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 148747411

Frequently Asked Questions

What is the IUPAC name of (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one?
The IUPAC name of (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one (CID 154108792) is (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one.
What is the SMILES notation for (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one?
The canonical SMILES for (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one is O=C1NCC2(C[C@H]3CC(F)(F)CC[C@H]3[C@@H]2C=Cc2ccc(-c3cccc(F)c3)cn2)O1.
What is the InChIKey of (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one?
The InChIKey is MBMDOQLPLKHOFB-OAWJOKBUSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c25-18-3-1-2-15(10-18)16-4-5-19(28-13-16)6-7-21-20-8-9-24(26,27)12-17(20)11-23(21)14-29-22(30)31-23/h1-7,10,13,17,20-21H,8-9,11-12,14H2,(H,29,30)/t17-,20+,21-,23?/m0/s1.
What are the key properties of (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one?
(3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one has a molecular weight of 428.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,7'aS)-6',6'-difluoro-3'-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]spiro[1,3-oxazolidine-5,2'-3,3a,4,5,7,7a-hexahydro-1H-indene]-2-one is sourced from PubChem (CID 154108792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).