2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

C24H23FN2O4 — CID 68992024

IUPAC2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESO=C1CCN(c2ccc(-n3ccc4cc(OCC5CCCO5)ccc4c3=O)cc2F)C1
InChIInChI=1S/C24H23FN2O4/c25-22-13-17(3-6-23(22)26-9-8-18(28)14-26)27-10-7-16-12-19(4-5-21(16)24(27)29)31-15-20-2-1-11-30-20/h3-7,10,12-13,20H,1-2,8-9,11,14-15H2
InChIKeyBYBASTUPZCPJJU-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.47
Rot. Bonds5

About 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one

2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (PubChem CID 68992024) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
PubChem CID68992024
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
SMILESO=C1CCN(c2ccc(-n3ccc4cc(OCC5CCCO5)ccc4c3=O)cc2F)C1
InChIInChI=1S/C24H23FN2O4/c25-22-13-17(3-6-23(22)26-9-8-18(28)14-26)27-10-7-16-12-19(4-5-21(16)24(27)29)31-15-20-2-1-11-30-20/h3-7,10,12-13,20H,1-2,8-9,11,14-15H2
InChIKeyBYBASTUPZCPJJU-UHFFFAOYSA-N
XLogP3.47
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(azetidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 68993309
2-[3-fluoro-4-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 76640844
2-[4-[3-(4-ethylpiperidin-1-yl)pyrrolidin-1-yl]-3-fluorophenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one
CID 163668892
2-[4-[[8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-fluorophenyl]-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-1-one
CID 140534032
3-fluoropropyl 4-[2-methoxy-4-[1-oxo-6-(oxolan-2-ylmethoxy)isoquinolin-2-yl]phenyl]-1,4-diazepane-1-carboxylate
CID 68991878
6-(cyclopropylmethoxy)-2-[4-(2,7-diazaspiro[4.4]nonan-2-yl)-3-fluorophenyl]isoquinolin-1-one
CID 68991253
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 55890047
2-[(7-propan-2-ylnaphthalen-2-yl)oxymethyl]oxolane
CID 90144658
2-[(4-chloro-3-fluorophenoxy)methyl]oxane
CID 82705903
1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]piperazine
CID 65201976
(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 51113851
2-[[1-[2-fluoro-4-[1-methylidene-6-[[(2R)-oxolan-2-yl]methoxy]isoquinolin-2-yl]phenyl]pyrrolidin-3-yl]amino]ethanol
CID 89335372

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one (CID 68992024) is 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is O=C1CCN(c2ccc(-n3ccc4cc(OCC5CCCO5)ccc4c3=O)cc2F)C1.
What is the InChIKey of 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
The InChIKey is BYBASTUPZCPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c25-22-13-17(3-6-23(22)26-9-8-18(28)14-26)27-10-7-16-12-19(4-5-21(16)24(27)29)31-15-20-2-1-11-30-20/h3-7,10,12-13,20H,1-2,8-9,11,14-15H2.
What are the key properties of 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one?
2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one has a molecular weight of 422.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-oxopyrrolidin-1-yl)phenyl]-6-(oxolan-2-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 68992024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).