7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one

C22H20F2N2O2 — CID 146018704

IUPAC7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one
SMILESCCC(=O)N1CC[C@@H](C2=NC(=O)c3cc(-c4ccc(F)cc4F)ccc3C2)C1
InChIInChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1
InChIKeyZVHLLUCPMIPZMN-OAHLLOKOSA-N
MW382.41 g/mol
LogP4.03
Rot. Bonds3

About 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one

7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one (PubChem CID 146018704) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one
PubChem CID146018704
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one
SMILESCCC(=O)N1CC[C@@H](C2=NC(=O)c3cc(-c4ccc(F)cc4F)ccc3C2)C1
InChIInChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1
InChIKeyZVHLLUCPMIPZMN-OAHLLOKOSA-N
XLogP4.03
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one?
The IUPAC name of 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one (CID 146018704) is 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one is CCC(=O)N1CC[C@@H](C2=NC(=O)c3cc(-c4ccc(F)cc4F)ccc3C2)C1.
What is the InChIKey of 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one?
The InChIKey is ZVHLLUCPMIPZMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1.
What are the key properties of 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one?
7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one has a molecular weight of 382.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-3-[(3R)-1-propanoylpyrrolidin-3-yl]-4H-isoquinolin-1-one is sourced from PubChem (CID 146018704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).