1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C22H21Cl2F3N2O3 — CID 66864806

About 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 66864806) has the molecular formula C22H21Cl2F3N2O3 and a molecular weight of 489.32 g/mol. Its IUPAC name is 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66864806
• Molecular Formula: C22H21Cl2F3N2O3
• Molecular Weight: 489.32 g/mol
• Exact Mass: 488.09
• IUPAC Name: 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2CCCC2=O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20Cl2N2O.C2HF3O2/c1-23-11-16(15-9-13(21)10-18(22)17(15)12-23)14-5-2-3-6-19(14)24-8-4-7-20(24)25;3-2(4,5)1(6)7/h2-3,5-6,9-10,16H,4,7-8,11-12H2,1H3;(H,6,7)/t16-;/m0./s1
• InChIKey: DDVNKZPLIXWLLO-NTISSMGPSA-N
• XLogP: 5.33
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.32
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 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) is 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2CCCC2=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is DDVNKZPLIXWLLO-NTISSMGPSA-N. The full InChI is InChI=1S/C20H20Cl2N2O.C2HF3O2/c1-23-11-16(15-9-13(21)10-18(22)17(15)12-23)14-5-2-3-6-19(14)24-8-4-7-20(24)25;3-2(4,5)1(6)7/h2-3,5-6,9-10,16H,4,7-8,11-12H2,1H3;(H,6,7)/t16-;/m0./s1.

What are the key properties of 1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?

1-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 489.32 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66864806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).