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

C13H13F3N2O — CID 69055988

IUPAC(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
SMILESCN1C(=O)[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H13F3N2O/c1-18-11-7(3-2-4-10(11)13(14,15)16)8-5-17-6-9(8)12(18)19/h2-4,8-9,17H,5-6H2,1H3/t8-,9-/m1/s1
InChIKeyWFLLSXNQUWKTCL-RKDXNWHRSA-N
MW270.25 g/mol
LogP1.98
Rot. Bonds

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

(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one (PubChem CID 69055988) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one.

Molecular Properties

Compound Name(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
PubChem CID69055988
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
SMILESCN1C(=O)[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H13F3N2O/c1-18-11-7(3-2-4-10(11)13(14,15)16)8-5-17-6-9(8)12(18)19/h2-4,8-9,17H,5-6H2,1H3/t8-,9-/m1/s1
InChIKeyWFLLSXNQUWKTCL-RKDXNWHRSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The IUPAC name of (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one (CID 69055988) is (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one.
What is the SMILES notation for (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The canonical SMILES for (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one is CN1C(=O)[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21.
What is the InChIKey of (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
The InChIKey is WFLLSXNQUWKTCL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-18-11-7(3-2-4-10(11)13(14,15)16)8-5-17-6-9(8)12(18)19/h2-4,8-9,17H,5-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one?
(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one has a molecular weight of 270.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one is sourced from PubChem (CID 69055988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).