(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one

C13H13F3N2O — CID 11638088

IUPAC(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2c(cccc2C(F)(F)F)[C@@H]2CNC[C@H]21
InChIInChI=1S/C13H13F3N2O/c1-18-10-6-17-5-8(10)7-3-2-4-9(13(14,15)16)11(7)12(18)19/h2-4,8,10,17H,5-6H2,1H3/t8-,10+/m0/s1
InChIKeyMVQAXNPRALNHQX-WCBMZHEXSA-N
MW270.25 g/mol
LogP1.85
Rot. Bonds

About (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one

(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 11638088) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
PubChem CID11638088
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2c(cccc2C(F)(F)F)[C@@H]2CNC[C@H]21
InChIInChI=1S/C13H13F3N2O/c1-18-10-6-17-5-8(10)7-3-2-4-9(13(14,15)16)11(7)12(18)19/h2-4,8,10,17H,5-6H2,1H3/t8-,10+/m0/s1
InChIKeyMVQAXNPRALNHQX-WCBMZHEXSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one (CID 11638088) is (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is CN1C(=O)c2c(cccc2C(F)(F)F)[C@@H]2CNC[C@H]21.
What is the InChIKey of (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is MVQAXNPRALNHQX-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-18-10-6-17-5-8(10)7-3-2-4-9(13(14,15)16)11(7)12(18)19/h2-4,8,10,17H,5-6H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one?
(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 270.25 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 11638088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).