4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid

C22H19Cl2F3N2O5 — CID 66865001

About 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid

4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 66865001) has the molecular formula C22H19Cl2F3N2O5 and a molecular weight of 519.30 g/mol. Its IUPAC name is 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 66865001
• Molecular Formula: C22H19Cl2F3N2O5
• Molecular Weight: 519.30 g/mol
• Exact Mass: 518.06
• IUPAC Name: 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)COCC2=O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H18Cl2N2O3.C2HF3O2/c1-23-8-15(14-6-12(21)7-17(22)16(14)9-23)13-4-2-3-5-18(13)24-19(25)10-27-11-20(24)26;3-2(4,5)1(6)7/h2-7,15H,8-11H2,1H3;(H,6,7)/t15-;/m0./s1
• InChIKey: FOEAIEHZKQCVDF-RSAXXLAASA-N
• XLogP: 4.09
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.30
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid (CID 66865001) is 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N2C(=O)COCC2=O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid?

The InChIKey is FOEAIEHZKQCVDF-RSAXXLAASA-N. The full InChI is InChI=1S/C20H18Cl2N2O3.C2HF3O2/c1-23-8-15(14-6-12(21)7-17(22)16(14)9-23)13-4-2-3-5-18(13)24-19(25)10-27-11-20(24)26;3-2(4,5)1(6)7/h2-7,15H,8-11H2,1H3;(H,6,7)/t15-;/m0./s1.

What are the key properties of 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid?

4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 519.30 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]morpholine-3,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66865001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).