5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one

C23H26Cl2FN3O3 — CID 154827388

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(CO)N3CC[C@H](F)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H26Cl2FN3O3/c1-12-7-13(2)27-22(31)17(12)10-29-6-4-15-18(24)8-16(21(25)20(15)23(29)32)19(11-30)28-5-3-14(26)9-28/h7-8,14,17,19,30H,3-6,9-11H2,1-2H3/t14-,17?,19?/m0/s1
InChIKeyJPCOAOYQJCSFBH-STJZUHDESA-N
MW482.38 g/mol
LogP3.63
Rot. Bonds5

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827388) has the molecular formula C23H26Cl2FN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827388
Molecular FormulaC23H26Cl2FN3O3
Molecular Weight482.38 g/mol
Exact Mass481.13
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(CO)N3CC[C@H](F)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H26Cl2FN3O3/c1-12-7-13(2)27-22(31)17(12)10-29-6-4-15-18(24)8-16(21(25)20(15)23(29)32)19(11-30)28-5-3-14(26)9-28/h7-8,14,17,19,30H,3-6,9-11H2,1-2H3/t14-,17?,19?/m0/s1
InChIKeyJPCOAOYQJCSFBH-STJZUHDESA-N
XLogP3.63
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one (CID 154827388) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(CO)N3CC[C@H](F)C3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is JPCOAOYQJCSFBH-STJZUHDESA-N. The full InChI is InChI=1S/C23H26Cl2FN3O3/c1-12-7-13(2)27-22(31)17(12)10-29-6-4-15-18(24)8-16(21(25)20(15)23(29)32)19(11-30)28-5-3-14(26)9-28/h7-8,14,17,19,30H,3-6,9-11H2,1-2H3/t14-,17?,19?/m0/s1.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 482.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[1-[(3S)-3-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).