3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride

C21H19Cl3N2O3 — CID 66865293

About 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride (PubChem CID 66865293) has the molecular formula C21H19Cl3N2O3 and a molecular weight of 453.75 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride
• PubChem CID: 66865293
• Molecular Formula: C21H19Cl3N2O3
• Molecular Weight: 453.75 g/mol
• Exact Mass: 452.05
• IUPAC Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride
• SMILES: Cl.O=C1COC(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C21H18Cl2N2O3.ClH/c22-12-7-15-16(9-24(13-5-6-13)10-17(15)18(23)8-12)14-3-1-2-4-19(14)25-20(26)11-28-21(25)27;/h1-4,7-8,13,16H,5-6,9-11H2;1H/t16-;/m0./s1
• InChIKey: KTUUAKAXUPQSLK-NTISSMGPSA-N
• XLogP: 5.01
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride?

The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride (CID 66865293) is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride.

What is the SMILES notation for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride?

The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride is Cl.O=C1COC(=O)N1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.

What is the InChIKey of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride?

The InChIKey is KTUUAKAXUPQSLK-NTISSMGPSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3.ClH/c22-12-7-15-16(9-24(13-5-6-13)10-17(15)18(23)8-12)14-3-1-2-4-19(14)25-20(26)11-28-21(25)27;/h1-4,7-8,13,16H,5-6,9-11H2;1H/t16-;/m0./s1.

What are the key properties of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride?

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride has a molecular weight of 453.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 66865293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).