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

C28H38F3NO2 — CID 57085331

IUPAC(3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1C[C@H]2[C@@H]3C(C)CC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H38F3NO2/c1-16-15-22-26(3,13-11-23(33)32(22)5)20-10-12-27(4)21(24(16)20)14-17(2)25(27)34-19-8-6-18(7-9-19)28(29,30)31/h6-9,16-17,20-22,24-25H,10-15H2,1-5H3/t16?,17?,20-,21+,22?,24-,25?,26-,27+/m1/s1
InChIKeyJEVMRBYCJCNLAU-LPUKPFEASA-N
MW477.61 g/mol
LogP6.81
Rot. Bonds2

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

(3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57085331) has the molecular formula C28H38F3NO2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-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,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57085331
Molecular FormulaC28H38F3NO2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1C[C@H]2[C@@H]3C(C)CC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H38F3NO2/c1-16-15-22-26(3,13-11-23(33)32(22)5)20-10-12-27(4)21(24(16)20)14-17(2)25(27)34-19-8-6-18(7-9-19)28(29,30)31/h6-9,16-17,20-22,24-25H,10-15H2,1-5H3/t16?,17?,20-,21+,22?,24-,25?,26-,27+/m1/s1
InChIKeyJEVMRBYCJCNLAU-LPUKPFEASA-N
XLogP6.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-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,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57085331) is (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-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,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-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,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1C[C@H]2[C@@H]3C(C)CC4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is JEVMRBYCJCNLAU-LPUKPFEASA-N. The full InChI is InChI=1S/C28H38F3NO2/c1-16-15-22-26(3,13-11-23(33)32(22)5)20-10-12-27(4)21(24(16)20)14-17(2)25(27)34-19-8-6-18(7-9-19)28(29,30)31/h6-9,16-17,20-22,24-25H,10-15H2,1-5H3/t16?,17?,20-,21+,22?,24-,25?,26-,27+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-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 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-2,4,6,9a,11a-pentamethyl-1-[4-(trifluoromethyl)phenoxy]-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 57085331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).