(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one

C21H21FO2 — CID 102394955

IUPAC(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one
SMILESO=C1CCCC2=CC3=C(c4ccc(F)cc4)O[C@@H]4CCC[C@H]([C@@H]12)[C@H]34
InChIInChI=1S/C21H21FO2/c22-14-9-7-12(8-10-14)21-16-11-13-3-1-5-17(23)19(13)15-4-2-6-18(24-21)20(15)16/h7-11,15,18-20H,1-6H2/t15-,18-,19+,20-/m1/s1
InChIKeyIBUNVHJSWNFXMI-GEALJGNFSA-N
MW324.39 g/mol
LogP4.66
Rot. Bonds1

About (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one

(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one (PubChem CID 102394955) has the molecular formula C21H21FO2 and a molecular weight of 324.39 g/mol. Its IUPAC name is (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one.

Molecular Properties

Compound Name(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one
PubChem CID102394955
Molecular FormulaC21H21FO2
Molecular Weight324.39 g/mol
Exact Mass324.15
IUPAC Name(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one
SMILESO=C1CCCC2=CC3=C(c4ccc(F)cc4)O[C@@H]4CCC[C@H]([C@@H]12)[C@H]34
InChIInChI=1S/C21H21FO2/c22-14-9-7-12(8-10-14)21-16-11-13-3-1-5-17(23)19(13)15-4-2-6-18(24-21)20(15)16/h7-11,15,18-20H,1-6H2/t15-,18-,19+,20-/m1/s1
InChIKeyIBUNVHJSWNFXMI-GEALJGNFSA-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 ≤ 500324.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,7-Bis(4-fluorophenyl)-4-phenyl-3,7a-dihydrofuro[3,4-c]pyran-1-one
CID 135016207
(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
(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
2-(4-Fluorophenyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 90668248
3-(4-fluorophenyl)-6,6,9a-trimethyl-4,5,7,9-tetrahydro-1H-benzo[f][2]benzofuran-8-one
CID 25033831
1-Butyl-1-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5-one
CID 20741969
ethyl 1-fluoro-6-phenylmethoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalene-1-carboxylate
CID 57142928
4-[4-[(3-Fluorophenyl)methoxy]cyclohexyl]cyclohexan-1-one
CID 67572000
(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one
CID 69465472
(7S,8R,9R,10R,13S,14R)-7-fluoro-3-phenylmethoxy-7,8,9,10,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69465751
1-[3-[Bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanyl]propan-2-one
CID 69546313
(4aS,6S,8aS)-2,5,5,8a-tetramethyl-6-phenylmethoxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10870752

Frequently Asked Questions

What is the IUPAC name of (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one?
The IUPAC name of (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one (CID 102394955) is (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one.
What is the SMILES notation for (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one?
The canonical SMILES for (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one is O=C1CCCC2=CC3=C(c4ccc(F)cc4)O[C@@H]4CCC[C@H]([C@@H]12)[C@H]34.
What is the InChIKey of (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one?
The InChIKey is IBUNVHJSWNFXMI-GEALJGNFSA-N. The full InChI is InChI=1S/C21H21FO2/c22-14-9-7-12(8-10-14)21-16-11-13-3-1-5-17(23)19(13)15-4-2-6-18(24-21)20(15)16/h7-11,15,18-20H,1-6H2/t15-,18-,19+,20-/m1/s1.
What are the key properties of (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one?
(1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one has a molecular weight of 324.39 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 (1S,2R,12R,16R)-10-(4-fluorophenyl)-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-7,9-dien-3-one is sourced from PubChem (CID 102394955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).