(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C15H18ClF3N2O — CID 11595190

IUPAC(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C15H17F3N2O.ClH/c1-3-8-4-9-10-6-19-7-12(10)20(2)14(21)13(9)11(5-8)15(16,17)18;/h4-5,10,12,19H,3,6-7H2,1-2H3;1H/t10-,12+;/m1./s1
InChIKeyHIOJJTOXZJLZKX-IYJPBCIQSA-N
MW334.77 g/mol
LogP2.83
Rot. Bonds1

About (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11595190) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11595190
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C15H17F3N2O.ClH/c1-3-8-4-9-10-6-19-7-12(10)20(2)14(21)13(9)11(5-8)15(16,17)18;/h4-5,10,12,19H,3,6-7H2,1-2H3;1H/t10-,12+;/m1./s1
InChIKeyHIOJJTOXZJLZKX-IYJPBCIQSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

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(3aR,9bS)-6-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11694999
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CID 25216680
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CID 25216683
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CID 11151653
(R)-9-propyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11163458
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CID 11175045
(R)-8 trifluoromethyl-1,2,3,4,11,11a-hexahydro-pyrazino[1,2-b]isoquinolin-6-one
CID 11176570
(3R,10bR)-3-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11185858
(R)-9-butyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11187156
(R)-9-cyclopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11209786

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11595190) is (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1cc2c(c(C(F)(F)F)c1)C(=O)N(C)[C@H]1CNC[C@H]21.Cl.
What is the InChIKey of (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is HIOJJTOXZJLZKX-IYJPBCIQSA-N. The full InChI is InChI=1S/C15H17F3N2O.ClH/c1-3-8-4-9-10-6-19-7-12(10)20(2)14(21)13(9)11(5-8)15(16,17)18;/h4-5,10,12,19H,3,6-7H2,1-2H3;1H/t10-,12+;/m1./s1.
What are the key properties of (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 334.77 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-8-ethyl-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11595190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).