[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate

C19H26F3NO4S — CID 56993881

IUPAC[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
SMILESC[C@]12CCC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C19H26F3NO4S/c1-17-10-8-16(24)23-14(17)5-3-11-12-4-6-15(18(12,2)9-7-13(11)17)27-28(25,26)19(20,21)22/h6,11-14H,3-5,7-10H2,1-2H3,(H,23,24)/t11-,12-,13+,14?,17+,18-/m0/s1
InChIKeyWAMIJHSHUOAROK-MAHAIHFLSA-N
MW421.48 g/mol
LogP3.87
Rot. Bonds2

About [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate

[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate (PubChem CID 56993881) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
PubChem CID56993881
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate
SMILESC[C@]12CCC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12
InChIInChI=1S/C19H26F3NO4S/c1-17-10-8-16(24)23-14(17)5-3-11-12-4-6-15(18(12,2)9-7-13(11)17)27-28(25,26)19(20,21)22/h6,11-14H,3-5,7-10H2,1-2H3,(H,23,24)/t11-,12-,13+,14?,17+,18-/m0/s1
InChIKeyWAMIJHSHUOAROK-MAHAIHFLSA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

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[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl] hydrogen carbonate
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phenyl (1R,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
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2-[[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]oxy]acetic acid
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Frequently Asked Questions

What is the IUPAC name of [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate (CID 56993881) is [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate is C[C@]12CCC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@H]12.
What is the InChIKey of [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate?
The InChIKey is WAMIJHSHUOAROK-MAHAIHFLSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-17-10-8-16(24)23-14(17)5-3-11-12-4-6-15(18(12,2)9-7-13(11)17)27-28(25,26)19(20,21)22/h6,11-14H,3-5,7-10H2,1-2H3,(H,23,24)/t11-,12-,13+,14?,17+,18-/m0/s1.
What are the key properties of [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate?
[(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate has a molecular weight of 421.48 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56993881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).