(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C26H32FNO2 — CID 69302313

IUPAC(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C/C(=C\c3cccc(F)c3)[C@@H]12
InChIInChI=1S/C26H32FNO2/c1-25-11-9-21-19(20(25)7-8-22(25)29)15-17(13-16-5-4-6-18(27)14-16)24-26(21,2)12-10-23(30)28(24)3/h4-6,10,12-14,19-22,24,29H,7-9,11,15H2,1-3H3/b17-13+/t19-,20-,21-,22-,24+,25-,26+/m0/s1
InChIKeyWWYAKNOOTNOGQI-UAGSGLHYSA-N
MW409.55 g/mol
LogP4.82
Rot. Bonds1

About (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 69302313) has the molecular formula C26H32FNO2 and a molecular weight of 409.55 g/mol. Its IUPAC name is (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID69302313
Molecular FormulaC26H32FNO2
Molecular Weight409.55 g/mol
Exact Mass409.24
IUPAC Name(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C/C(=C\c3cccc(F)c3)[C@@H]12
InChIInChI=1S/C26H32FNO2/c1-25-11-9-21-19(20(25)7-8-22(25)29)15-17(13-16-5-4-6-18(27)14-16)24-26(21,2)12-10-23(30)28(24)3/h4-6,10,12-14,19-22,24,29H,7-9,11,15H2,1-3H3/b17-13+/t19-,20-,21-,22-,24+,25-,26+/m0/s1
InChIKeyWWYAKNOOTNOGQI-UAGSGLHYSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(3aS,3bS,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 69302281
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 69300527
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10238573
(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68979851
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyrimidin-5-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10287415
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-2-(furan-2-ylmethylidene)-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68980352
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2-(3-fluorophenyl)ethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10275846
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57012394
(2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-2-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 90860528
(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 69302313) is (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C/C(=C\c3cccc(F)c3)[C@@H]12.
What is the InChIKey of (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is WWYAKNOOTNOGQI-UAGSGLHYSA-N. The full InChI is InChI=1S/C26H32FNO2/c1-25-11-9-21-19(20(25)7-8-22(25)29)15-17(13-16-5-4-6-18(27)14-16)24-26(21,2)12-10-23(30)28(24)3/h4-6,10,12-14,19-22,24,29H,7-9,11,15H2,1-3H3/b17-13+/t19-,20-,21-,22-,24+,25-,26+/m0/s1.
What are the key properties of (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 409.55 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 69302313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).