(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

C26H34FNO2 — CID 10237858

IUPAC(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
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5ccccc5F)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H34FNO2/c1-25-13-11-23(29)28(3)22(25)9-8-18-19(25)10-12-26(2)20(18)15-17(24(26)30)14-16-6-4-5-7-21(16)27/h4-7,11,13,17-20,22,24,30H,8-10,12,14-15H2,1-3H3/t17-,18-,19+,20+,22-,24+,25-,26+/m1/s1
InChIKeyJDAWWCHYYNWYLD-BMVNQAFVSA-N
MW411.56 g/mol
LogP4.59
Rot. Bonds2

About (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

(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 (PubChem CID 10237858) 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-[(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.

Molecular Properties

Compound Name(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
PubChem CID10237858
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name(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
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5ccccc5F)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H34FNO2/c1-25-13-11-23(29)28(3)22(25)9-8-18-19(25)10-12-26(2)20(18)15-17(24(26)30)14-16-6-4-5-7-21(16)27/h4-7,11,13,17-20,22,24,30H,8-10,12,14-15H2,1-3H3/t17-,18-,19+,20+,22-,24+,25-,26+/m1/s1
InChIKeyJDAWWCHYYNWYLD-BMVNQAFVSA-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-[(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 with MolForge

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Related Compounds

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-[2-(1,1-difluoroethyl)phenyl]acetyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 167609098
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(2-methylphenyl)acetamide
CID 71104275
(2-fluorophenyl) N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 59691366
(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
(3aS,3bR,9aR,9bR,11aS)-2-cyclohexylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68983889
2-(6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl)-2-fluoro-N-[(3-fluoro-2-pyridinyl)methyl]acetamide
CID 76557999
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(4-chlorophenyl)acetamide
CID 67480790
2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
CID 58772598
(3aS,3bS,9aR,9bR,11aS)-N-[(3,4-difluorophenyl)methyl]-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 69355132
(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57064728
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-methylbutanoyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 118718208
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5ccccc5F)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is JDAWWCHYYNWYLD-BMVNQAFVSA-N. The full InChI is InChI=1S/C26H34FNO2/c1-25-13-11-23(29)28(3)22(25)9-8-18-19(25)10-12-26(2)20(18)15-17(24(26)30)14-16-6-4-5-7-21(16)27/h4-7,11,13,17-20,22,24,30H,8-10,12,14-15H2,1-3H3/t17-,18-,19+,20+,22-,24+,25-,26+/m1/s1.
What are the key properties of (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?
(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 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-[(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 is sourced from PubChem (CID 10237858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).