(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one

C24H23FN2O4 — CID 168754367

IUPAC(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
SMILESO=C1NCC[C@@H]1Oc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C24H23FN2O4/c25-16-3-1-14(2-4-16)21-18-6-5-17(28)13-19(18)24(31-20-7-10-26-23(20)29)27-22(21)15-8-11-30-12-9-15/h1-6,13,15,20,28H,7-12H2,(H,26,29)/t20-/m0/s1
InChIKeyXGFROTXPOJZIMC-FQEVSTJZSA-N
MW422.46 g/mol
LogP3.91
Rot. Bonds4

About (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one

(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one (PubChem CID 168754367) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
PubChem CID168754367
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
SMILESO=C1NCC[C@@H]1Oc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2ccc(O)cc12
InChIInChI=1S/C24H23FN2O4/c25-16-3-1-14(2-4-16)21-18-6-5-17(28)13-19(18)24(31-20-7-10-26-23(20)29)27-22(21)15-8-11-30-12-9-15/h1-6,13,15,20,28H,7-12H2,(H,26,29)/t20-/m0/s1
InChIKeyXGFROTXPOJZIMC-FQEVSTJZSA-N
XLogP3.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclobutyl-1-cyclobutyloxy-3-(oxan-4-yl)isoquinolin-7-ol
CID 156880375
3-(2-amino-5-fluorophenoxy)pyrrolidin-2-one
CID 117095532
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
CID 156879621
4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
CID 156880226
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879622
ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate
CID 156880221
2-[4-(3,4-difluorophenyl)-8-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 175396010
8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879897
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 156880194
1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 166773148
(3S)-1-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]pyrrolidine-3-carboxylic acid
CID 156879970
2-[6-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-(oxan-4-yl)isoquinolin-1-yl]oxy-3-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
CID 156879498

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one (CID 168754367) is (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one is O=C1NCC[C@@H]1Oc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2ccc(O)cc12.
What is the InChIKey of (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one?
The InChIKey is XGFROTXPOJZIMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23FN2O4/c25-16-3-1-14(2-4-16)21-18-6-5-17(28)13-19(18)24(31-20-7-10-26-23(20)29)27-22(21)15-8-11-30-12-9-15/h1-6,13,15,20,28H,7-12H2,(H,26,29)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one?
(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one has a molecular weight of 422.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one is sourced from PubChem (CID 168754367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).