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

C23H24Cl2F2N2O5 — CID 154827409

About 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxolan-3-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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827409) has the molecular formula C23H24Cl2F2N2O5 and a molecular weight of 517.36 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-(oxolan-3-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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 154827409
• Molecular Formula: C23H24Cl2F2N2O5
• Molecular Weight: 517.36 g/mol
• Exact Mass: 516.10
• IUPAC Name: 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CC1=NC(=O)C(CN2CCc3c(Cl)cc(C(CO)C4CCOC4)c(Cl)c3C2=O)C(OC(F)F)=C1
• InChI: InChI=1S/C23H24Cl2F2N2O5/c1-11-6-18(34-23(26)27)15(21(31)28-11)8-29-4-2-13-17(24)7-14(20(25)19(13)22(29)32)16(9-30)12-3-5-33-10-12/h6-7,12,15-16,23,30H,2-5,8-10H2,1H3
• InChIKey: HEGBBCAKMRNPLX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	3.84
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-(oxolan-3-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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 154827409) is 5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-oxo-3H-pyridin-3-yl]methyl]-7-[2-hydroxy-1-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is CC1=NC(=O)C(CN2CCc3c(Cl)cc(C(CO)C4CCOC4)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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is HEGBBCAKMRNPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2F2N2O5/c1-11-6-18(34-23(26)27)15(21(31)28-11)8-29-4-2-13-17(24)7-14(20(25)19(13)22(29)32)16(9-30)12-3-5-33-10-12/h6-7,12,15-16,23,30H,2-5,8-10H2,1H3.

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-(oxolan-3-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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 517.36 g/mol, XLogP of 3.84, 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-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).