(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

C12H11F3N2O — CID 11694998

IUPAC(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESO=C1N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8/h1-3,7,9,16H,4-5H2,(H,17,18)/t7-,9-/m1/s1
InChIKeyPKCRBWNXYKXDQR-VXNVDRBHSA-N
MW256.23 g/mol
LogP1.50
Rot. Bonds

About (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one

(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one (PubChem CID 11694998) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
PubChem CID11694998
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
SMILESO=C1N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21
InChIInChI=1S/C12H11F3N2O/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8/h1-3,7,9,16H,4-5H2,(H,17,18)/t7-,9-/m1/s1
InChIKeyPKCRBWNXYKXDQR-VXNVDRBHSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670
(3aR,9bS)-6-(trifluoromethyl)-1,2,3,3a,5,9b-hexahydropyrrolo[3,4-c]quinolin-4-one
CID 11551052
(3aS,9bS)-5-methyl-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69055988
(3aR,9bS)-4-(pyridin-2-ylmethyl)-6-(trifluoromethyl)-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;dihydrochloride
CID 11647432
(10bR)-4-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 71071994
(3aS,9bR)-2-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 71518398
(10bR)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 11221167
(3aR,9bS)-6-chloro-8-ethyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one
CID 11716185
(8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indole;ethane
CID 91464467
(3S,6R)-6-methyl-3-[2-(trifluoromethyl)phenyl]piperazin-2-one
CID 125456068
3-[2,6-bis(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 154791421

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The IUPAC name of (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one (CID 11694998) is (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one.
What is the SMILES notation for (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The canonical SMILES for (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one is O=C1N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c21.
What is the InChIKey of (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
The InChIKey is PKCRBWNXYKXDQR-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H11F3N2O/c13-12(14,15)8-3-1-2-6-7-4-16-5-9(7)17-11(18)10(6)8/h1-3,7,9,16H,4-5H2,(H,17,18)/t7-,9-/m1/s1.
What are the key properties of (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one?
(3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one has a molecular weight of 256.23 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one is sourced from PubChem (CID 11694998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).