(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

C13H12ClF3N2O — CID 89164847

IUPAC(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CN(Cl)C[C@@H]21
InChIInChI=1S/C13H12ClF3N2O/c1-18-10-6-19(14)5-8(10)7-3-2-4-9(13(15,16)17)11(7)12(18)20/h2-4,8,10H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyFQAWSOLPWYUOHE-SCZZXKLOSA-N
MW304.70 g/mol
LogP2.71
Rot. Bonds

About (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one

(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 89164847) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID89164847
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESCN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CN(Cl)C[C@@H]21
InChIInChI=1S/C13H12ClF3N2O/c1-18-10-6-19(14)5-8(10)7-3-2-4-9(13(15,16)17)11(7)12(18)20/h2-4,8,10H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyFQAWSOLPWYUOHE-SCZZXKLOSA-N
XLogP2.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(3aS,9bR)-4-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 11638088
(3aR,9bS)-2,6,7-trichloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
CID 89164895
(3aR,9bS)-2-chloro-4-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
CID 89164914
(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911670
(10bR)-4-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 71071994
(10bR)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11221167
(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride
CID 11647432
(1S,10bR)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911614
(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
CID 11694998
(1R,10bS)-1-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 68691991
(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69055988
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one (CID 89164847) is (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is CN1C(=O)c2c(cccc2C(F)(F)F)[C@H]2CN(Cl)C[C@@H]21.
What is the InChIKey of (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is FQAWSOLPWYUOHE-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c1-18-10-6-19(14)5-8(10)7-3-2-4-9(13(15,16)17)11(7)12(18)20/h2-4,8,10H,5-6H2,1H3/t8-,10+/m1/s1.
What are the key properties of (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one?
(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 304.70 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 89164847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).