(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one

C21H19FO2 — CID 138971839

IUPAC(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
SMILESO=C1CCCC12OC1CC(c3ccccc3)[C@@H]2c2ccc(F)cc21
InChIInChI=1S/C21H19FO2/c22-14-8-9-15-17(11-14)18-12-16(13-5-2-1-3-6-13)20(15)21(24-18)10-4-7-19(21)23/h1-3,5-6,8-9,11,16,18,20H,4,7,10,12H2/t16?,18?,20-,21?/m0/s1
InChIKeyMWEBZQQWIJEOEQ-DYIJLLFASA-N
MW322.38 g/mol
LogP4.66
Rot. Bonds1

About (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one

(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one (PubChem CID 138971839) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
PubChem CID138971839
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
SMILESO=C1CCCC12OC1CC(c3ccccc3)[C@@H]2c2ccc(F)cc21
InChIInChI=1S/C21H19FO2/c22-14-8-9-15-17(11-14)18-12-16(13-5-2-1-3-6-13)20(15)21(24-18)10-4-7-19(21)23/h1-3,5-6,8-9,11,16,18,20H,4,7,10,12H2/t16?,18?,20-,21?/m0/s1
InChIKeyMWEBZQQWIJEOEQ-DYIJLLFASA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one with MolForge

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Related Compounds

(1R)-3-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one
CID 138971840
(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,4'-oxolane]-3'-one
CID 138971841
1-[5-[4-[(3-Fluoro-2,4-dimethylphenyl)methoxy]cyclohexyl]oxan-2-yl]ethanone
CID 89866278
(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclopentane]-1'-one
CID 138971838
(1R)-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-10,2'-cyclohexane]-1'-one
CID 138971843
(1S,8R,11S,12R)-1,12-dimethyl-11-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 168352259
(1R,2S,12S,16S)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one
CID 102394954
(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one
CID 102394955
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluorophenyl)ethanone
CID 105078418
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanone
CID 105079189
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(3-fluorophenyl)ethanone
CID 105080558
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 105134205

Frequently Asked Questions

What is the IUPAC name of (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one?
The IUPAC name of (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one (CID 138971839) is (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one.
What is the SMILES notation for (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one?
The canonical SMILES for (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one is O=C1CCCC12OC1CC(c3ccccc3)[C@@H]2c2ccc(F)cc21.
What is the InChIKey of (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one?
The InChIKey is MWEBZQQWIJEOEQ-DYIJLLFASA-N. The full InChI is InChI=1S/C21H19FO2/c22-14-8-9-15-17(11-14)18-12-16(13-5-2-1-3-6-13)20(15)21(24-18)10-4-7-19(21)23/h1-3,5-6,8-9,11,16,18,20H,4,7,10,12H2/t16?,18?,20-,21?/m0/s1.
What are the key properties of (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one?
(1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one has a molecular weight of 322.38 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-fluoro-11-phenylspiro[9-oxatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-10,2'-cyclopentane]-1'-one is sourced from PubChem (CID 138971839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).