(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

C27H34F3NO2 — CID 10151733

IUPAC(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
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5ccc(C(F)(F)F)cc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H34F3NO2/c1-25-13-11-23(32)31(3)22(25)9-8-19-20(25)10-12-26(2)21(19)15-17(24(26)33)14-16-4-6-18(7-5-16)27(28,29)30/h4-7,11,13,17,19-22,24,33H,8-10,12,14-15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyLVTFGUXBXMKDRS-NKRFCKFISA-N
MW461.57 g/mol
LogP5.47
Rot. Bonds2

About (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

(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 (PubChem CID 10151733) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10151733
Molecular FormulaC27H34F3NO2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name(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
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5ccc(C(F)(F)F)cc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H34F3NO2/c1-25-13-11-23(32)31(3)22(25)9-8-19-20(25)10-12-26(2)21(19)15-17(24(26)33)14-16-4-6-18(7-5-16)27(28,29)30/h4-7,11,13,17,19-22,24,33H,8-10,12,14-15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
InChIKeyLVTFGUXBXMKDRS-NKRFCKFISA-N
XLogP5.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cc5ccc(C(F)(F)F)cc5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is LVTFGUXBXMKDRS-NKRFCKFISA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-25-13-11-23(32)31(3)22(25)9-8-19-20(25)10-12-26(2)21(19)15-17(24(26)33)14-16-4-6-18(7-5-16)27(28,29)30/h4-7,11,13,17,19-22,24,33H,8-10,12,14-15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1.
What are the key properties of (1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-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?
(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 has a molecular weight of 461.57 g/mol, XLogP of 5.47, 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)-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 is sourced from PubChem (CID 10151733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).