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

C26H34FNO2 — CID 10194468

IUPAC(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyWWYCEUZRECUBAR-NKRFCKFISA-N
MW411.56 g/mol
LogP4.59
Rot. Bonds2

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

(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 10194468) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID10194468
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyWWYCEUZRECUBAR-NKRFCKFISA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-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

(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3,5-difluorophenyl)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 10127169
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)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 10237827
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10309552
(E)-N-[(1S)-1-[(3S,5R,8R,9S,10R,13R,14S,17S)-3-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3-phenylprop-2-enamide
CID 44332277
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10127691
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10151733
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10173915
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(2-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10237858
(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
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[2-(trifluoromethyl)phenyl]methylidene]-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10238574
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(4-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10287714
(1S,2S,3aS,5aR,9aR,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57891084

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 10194468) is (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5cccc(F)c5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is WWYCEUZRECUBAR-NKRFCKFISA-N. The full InChI is InChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 411.56 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methyl]-1-hydroxy-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 10194468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).