5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C24H26Cl2F2N2O5 — CID 154827386

About 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827386) has the molecular formula C24H26Cl2F2N2O5 and a molecular weight of 531.38 g/mol. Its IUPAC name is 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 154827386
• Molecular Formula: C24H26Cl2F2N2O5
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.12
• IUPAC Name: 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CC1=NC(=O)C(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)c(Cl)c3C2=O)C(OC(F)F)=C1
• InChI: InChI=1S/C24H26Cl2F2N2O5/c1-12-8-19(35-24(27)28)16(22(32)29-12)10-30-5-2-14-18(25)9-15(21(26)20(14)23(30)33)17(11-31)13-3-6-34-7-4-13/h8-9,13,16-17,24,31H,2-7,10-11H2,1H3
• InChIKey: HUNXIGGJERJTGW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 154827386) is 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is CC1=NC(=O)C(CN2CCc3c(Cl)cc(C(CO)C4CCOCC4)c(Cl)c3C2=O)C(OC(F)F)=C1.

What is the InChIKey of 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is HUNXIGGJERJTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F2N2O5/c1-12-8-19(35-24(27)28)16(22(32)29-12)10-30-5-2-14-18(25)9-15(21(26)20(14)23(30)33)17(11-31)13-3-6-34-7-4-13/h8-9,13,16-17,24,31H,2-7,10-11H2,1H3.

What are the key properties of 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 531.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxan-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).