(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C28H38F3NO2 — CID 22862552

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(COCc5cccc(C(F)(F)F)c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H38F3NO2/c1-26-13-11-23-21(8-10-24-27(23,2)14-12-25(33)32(24)3)22(26)9-7-20(26)17-34-16-18-5-4-6-19(15-18)28(29,30)31/h4-6,15,20-24H,7-14,16-17H2,1-3H3/t20?,21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyFPWQTFQVQCXYDV-UWAGBYQASA-N
MW477.61 g/mol
LogP6.70
Rot. Bonds4

About (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 22862552) has the molecular formula C28H38F3NO2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID22862552
Molecular FormulaC28H38F3NO2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(COCc5cccc(C(F)(F)F)c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H38F3NO2/c1-26-13-11-23-21(8-10-24-27(23,2)14-12-25(33)32(24)3)22(26)9-7-20(26)17-34-16-18-5-4-6-19(15-18)28(29,30)31/h4-6,15,20-24H,7-14,16-17H2,1-3H3/t20?,21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyFPWQTFQVQCXYDV-UWAGBYQASA-N
XLogP6.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 22862552) is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(COCc5cccc(C(F)(F)F)c5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is FPWQTFQVQCXYDV-UWAGBYQASA-N. The full InChI is InChI=1S/C28H38F3NO2/c1-26-13-11-23-21(8-10-24-27(23,2)14-12-25(33)32(24)3)22(26)9-7-20(26)17-34-16-18-5-4-6-19(15-18)28(29,30)31/h4-6,15,20-24H,7-14,16-17H2,1-3H3/t20?,21-,22-,23-,24+,26+,27+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 477.61 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[[3-(trifluoromethyl)phenyl]methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 22862552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).