(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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

C27H36F3NO2 — CID 57087969

IUPAC(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(Oc4ccc(C(F)(F)F)cc4)CC[C@H]3[C@H]12
InChIInChI=1S/C27H36F3NO2/c1-16-15-21-25(2,14-12-23(32)31(21)4)20-11-13-26(3)19(24(16)20)9-10-22(26)33-18-7-5-17(6-8-18)27(28,29)30/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19-,20+,21?,22?,24-,25+,26-/m0/s1
InChIKeyKKQSFOMPYRPGIM-FSXZEPKUSA-N
MW463.58 g/mol
LogP6.56
Rot. Bonds2

About (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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)-4,6,9a,11a-tetramethyl-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 57087969) has the molecular formula C27H36F3NO2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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)-4,6,9a,11a-tetramethyl-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 CID57087969
Molecular FormulaC27H36F3NO2
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(Oc4ccc(C(F)(F)F)cc4)CC[C@H]3[C@H]12
InChIInChI=1S/C27H36F3NO2/c1-16-15-21-25(2,14-12-23(32)31(21)4)20-11-13-26(3)19(24(16)20)9-10-22(26)33-18-7-5-17(6-8-18)27(28,29)30/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19-,20+,21?,22?,24-,25+,26-/m0/s1
InChIKeyKKQSFOMPYRPGIM-FSXZEPKUSA-N
XLogP6.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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)-4,6,9a,11a-tetramethyl-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 57087969) is (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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)-4,6,9a,11a-tetramethyl-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)-4,6,9a,11a-tetramethyl-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 CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(Oc4ccc(C(F)(F)F)cc4)CC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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 KKQSFOMPYRPGIM-FSXZEPKUSA-N. The full InChI is InChI=1S/C27H36F3NO2/c1-16-15-21-25(2,14-12-23(32)31(21)4)20-11-13-26(3)19(24(16)20)9-10-22(26)33-18-7-5-17(6-8-18)27(28,29)30/h5-8,16,19-22,24H,9-15H2,1-4H3/t16?,19-,20+,21?,22?,24-,25+,26-/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-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)-4,6,9a,11a-tetramethyl-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 463.58 g/mol, XLogP of 6.56, 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)-4,6,9a,11a-tetramethyl-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 57087969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).