6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

C21H22F2N2O — CID 25217518

IUPAC6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cc(F)cc(F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H22F2N2O/c22-18-12-17(13-19(23)14-18)15-3-4-20-16(11-15)5-8-25(21(20)26)10-9-24-6-1-2-7-24/h3-4,11-14H,1-2,5-10H2
InChIKeyVYWPYDHJBNEPBP-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.73
Rot. Bonds4

About 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 25217518) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID25217518
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(-c3cc(F)cc(F)c3)cc2CCN1CCN1CCCC1
InChIInChI=1S/C21H22F2N2O/c22-18-12-17(13-19(23)14-18)15-3-4-20-16(11-15)5-8-25(21(20)26)10-9-24-6-1-2-7-24/h3-4,11-14H,1-2,5-10H2
InChIKeyVYWPYDHJBNEPBP-UHFFFAOYSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one (CID 25217518) is 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(-c3cc(F)cc(F)c3)cc2CCN1CCN1CCCC1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is VYWPYDHJBNEPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O/c22-18-12-17(13-19(23)14-18)15-3-4-20-16(11-15)5-8-25(21(20)26)10-9-24-6-1-2-7-24/h3-4,11-14H,1-2,5-10H2.
What are the key properties of 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one?
6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 25217518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).