3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

C23H25FN2O3 — CID 4076818

IUPAC3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCCC2)C1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c1-29-15-14-26-21(16-8-10-17(24)11-9-16)20(23(28)25-12-4-5-13-25)18-6-2-3-7-19(18)22(26)27/h2-3,6-11,20-21H,4-5,12-15H2,1H3
InChIKeySBSPABATXJNVTE-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.38
Rot. Bonds5

About 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one

3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 4076818) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID4076818
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)N2CCCC2)C1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c1-29-15-14-26-21(16-8-10-17(24)11-9-16)20(23(28)25-12-4-5-13-25)18-6-2-3-7-19(18)22(26)27/h2-3,6-11,20-21H,4-5,12-15H2,1H3
InChIKeySBSPABATXJNVTE-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 4076818) is 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is COCCN1C(=O)c2ccccc2C(C(=O)N2CCCC2)C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SBSPABATXJNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-29-15-14-26-21(16-8-10-17(24)11-9-16)20(23(28)25-12-4-5-13-25)18-6-2-3-7-19(18)22(26)27/h2-3,6-11,20-21H,4-5,12-15H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 396.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 4076818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).