[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

C22H19Cl2F3N2O3 — CID 140524264

IUPAC[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2CCC(OC(=O)C(F)(F)F)C2=O)C1
InChIInChI=1S/C22H19Cl2F3N2O3/c1-28-10-15(14-8-12(23)9-17(24)16(14)11-28)13-4-2-3-5-18(13)29-7-6-19(20(29)30)32-21(31)22(25,26)27/h2-5,8-9,15,19H,6-7,10-11H2,1H3/t15-,19?/m0/s1
InChIKeyDXCBQRAKLKNSHU-FUKCDUGKSA-N
MW487.31 g/mol
LogP4.78
Rot. Bonds3

About [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 140524264) has the molecular formula C22H19Cl2F3N2O3 and a molecular weight of 487.31 g/mol. Its IUPAC name is [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID140524264
Molecular FormulaC22H19Cl2F3N2O3
Molecular Weight487.31 g/mol
Exact Mass486.07
IUPAC Name[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2CCC(OC(=O)C(F)(F)F)C2=O)C1
InChIInChI=1S/C22H19Cl2F3N2O3/c1-28-10-15(14-8-12(23)9-17(24)16(14)11-28)13-4-2-3-5-18(13)29-7-6-19(20(29)30)32-21(31)22(25,26)27/h2-5,8-9,15,19H,6-7,10-11H2,1H3/t15-,19?/m0/s1
InChIKeyDXCBQRAKLKNSHU-FUKCDUGKSA-N
XLogP4.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]pyrrolidine-2,5-dione;2,2,2-trifluoroacetic acid
CID 66864792
1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 66864806
4-[2-((r)-6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl]-morpholine-3,5-dione trifluoroacetic acid salt
CID 66865001
{[2-((r)-6,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylcarbamoyl]-methoxy}acetic acid trifluoroacetic acid salt
CID 66865118
[2-[2-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-oxoethoxy]acetyl] 2,2,2-trifluoroacetate
CID 87183528
[1,1-bis[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-5-oxopyrrolidin-1-ium-3-yl] 2,2,2-trifluoroacetate
CID 89999590
[4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3,5-dioxomorpholin-2-yl] 2,2,2-trifluoroacetate
CID 140114483
[1-[2-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]phenyl]-2,5-dioxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 140114485
1-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyrrolidine-2,5-dione
CID 11494810
(3S)-1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-3-hydroxypyrrolidine-2,5-dione
CID 11495129
4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione
CID 11531543
3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione
CID 11531787

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 140524264) is [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2CCC(OC(=O)C(F)(F)F)C2=O)C1.
What is the InChIKey of [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is DXCBQRAKLKNSHU-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O3/c1-28-10-15(14-8-12(23)9-17(24)16(14)11-28)13-4-2-3-5-18(13)29-7-6-19(20(29)30)32-21(31)22(25,26)27/h2-5,8-9,15,19H,6-7,10-11H2,1H3/t15-,19?/m0/s1.
What are the key properties of [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 487.31 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140524264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).