3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

C24H24ClFN2O4 — CID 45203141

IUPAC3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CCc3c(Cl)cccc3C2)(c2ccccc2F)C1=O
InChIInChI=1S/C24H24ClFN2O4/c1-32-12-11-28-22(30)14-24(23(28)31,18-6-2-3-8-20(18)26)13-21(29)27-10-9-17-16(15-27)5-4-7-19(17)25/h2-8H,9-15H2,1H3
InChIKeyGIYMPTAPKHHICE-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.10
Rot. Bonds6

About 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (PubChem CID 45203141) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
PubChem CID45203141
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)CC(CC(=O)N2CCc3c(Cl)cccc3C2)(c2ccccc2F)C1=O
InChIInChI=1S/C24H24ClFN2O4/c1-32-12-11-28-22(30)14-24(23(28)31,18-6-2-3-8-20(18)26)13-21(29)27-10-9-17-16(15-27)5-4-7-19(17)25/h2-8H,9-15H2,1H3
InChIKeyGIYMPTAPKHHICE-UHFFFAOYSA-N
XLogP3.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4-fluorobenzyl)-N-methylacetamide
CID 45172547
3-(2-Chlorophenyl)-1-(3-methoxypropyl)-3-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione
CID 45183038
3-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione
CID 45198950
(4R)-4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 125162760
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 126463230
2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 126464486
n-[(3,5-Dichlorophenyl)methyl]-2-{4-(4-fluoro-2-methylphenyl)-1-[2-(methyloxy)ethyl]-4-piperidinyl}-n-methylacetamide
CID 10322935
2-[(2-Chloro-6-fluorophenyl)methyl]-7-(morpholin-4-ylcarbonyl)isoindolin-1-one
CID 1493771
(3S)-3-(2-chlorophenyl)-3-[2-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42247560
(3R)-3-(2-chlorophenyl)-3-[2-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42247561
(3S)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42247562
(3R)-3-(2-chlorophenyl)-3-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42247563

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione (CID 45203141) is 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is COCCN1C(=O)CC(CC(=O)N2CCc3c(Cl)cccc3C2)(c2ccccc2F)C1=O.
What is the InChIKey of 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
The InChIKey is GIYMPTAPKHHICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-32-12-11-28-22(30)14-24(23(28)31,18-6-2-3-8-20(18)26)13-21(29)27-10-9-17-16(15-27)5-4-7-19(17)25/h2-8H,9-15H2,1H3.
What are the key properties of 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione?
3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione has a molecular weight of 458.92 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45203141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).