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

C28H38F3NO2 — CID 57022243

IUPAC(3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(C)(Oc4ccc(C(F)(F)F)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C28H38F3NO2/c1-17-14-22-27(4,13-11-23(33)32(22)5)20-10-12-25(2)16-26(3,15-21(25)24(17)20)34-19-8-6-18(7-9-19)28(29,30)31/h6-9,17,20-22,24H,10-16H2,1-5H3/t17?,20-,21+,22?,24-,25-,26?,27-/m1/s1
InChIKeyCQILYBZSRWLBCL-GSKKLURTSA-N
MW477.61 g/mol
LogP6.95
Rot. Bonds2

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

(3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 57022243) has the molecular formula C28H38F3NO2 and a molecular weight of 477.61 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID57022243
Molecular FormulaC28H38F3NO2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(C)(Oc4ccc(C(F)(F)F)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C28H38F3NO2/c1-17-14-22-27(4,13-11-23(33)32(22)5)20-10-12-25(2)16-26(3,15-21(25)24(17)20)34-19-8-6-18(7-9-19)28(29,30)31/h6-9,17,20-22,24H,10-16H2,1-5H3/t17?,20-,21+,22?,24-,25-,26?,27-/m1/s1
InChIKeyCQILYBZSRWLBCL-GSKKLURTSA-N
XLogP6.95
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 ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 57022243) is (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(C)(Oc4ccc(C(F)(F)F)cc4)C[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is CQILYBZSRWLBCL-GSKKLURTSA-N. The full InChI is InChI=1S/C28H38F3NO2/c1-17-14-22-27(4,13-11-23(33)32(22)5)20-10-12-25(2)16-26(3,15-21(25)24(17)20)34-19-8-6-18(7-9-19)28(29,30)31/h6-9,17,20-22,24H,10-16H2,1-5H3/t17?,20-,21+,22?,24-,25-,26?,27-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 477.61 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-2,4,6,9a,11a-pentamethyl-2-[4-(trifluoromethyl)phenoxy]-1,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57022243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).