3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one

C21H20Cl2N2O2 — CID 11647065

About 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 11647065) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 11647065
• Molecular Formula: C21H20Cl2N2O2
• Molecular Weight: 403.31 g/mol
• Exact Mass: 402.09
• IUPAC Name: 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OCCN1c1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C21H20Cl2N2O2/c22-13-9-16-17(11-24(14-5-6-14)12-18(16)19(23)10-13)15-3-1-2-4-20(15)25-7-8-27-21(25)26/h1-4,9-10,14,17H,5-8,11-12H2/t17-/m0/s1
• InChIKey: VBLJTHPNNUNOLH-KRWDZBQOSA-N
• XLogP: 5.06
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.31
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-oxazolidin-2-one?

The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one (CID 11647065) is 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccccc1[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-oxazolidin-2-one?

The InChIKey is VBLJTHPNNUNOLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c22-13-9-16-17(11-24(14-5-6-14)12-18(16)19(23)10-13)15-3-1-2-4-20(15)25-7-8-27-21(25)26/h1-4,9-10,14,17H,5-8,11-12H2/t17-/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-oxazolidin-2-one?

3-[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 403.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-oxazolidin-2-one is sourced from PubChem (CID 11647065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).