4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one

C20H18F2N2O — CID 154845372

IUPAC4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CN2CCCC2c2ccc(F)c(F)c2)c2ccccc12
InChIInChI=1S/C20H18F2N2O/c21-17-8-7-13(10-18(17)22)19-6-3-9-24(19)12-14-11-23-20(25)16-5-2-1-4-15(14)16/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2,(H,23,25)
InChIKeyRMWVOZLZZQGCNW-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.14
Rot. Bonds3

About 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one

4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 154845372) has the molecular formula C20H18F2N2O and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
PubChem CID154845372
Molecular FormulaC20H18F2N2O
Molecular Weight340.37 g/mol
Exact Mass340.14
IUPAC Name4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CN2CCCC2c2ccc(F)c(F)c2)c2ccccc12
InChIInChI=1S/C20H18F2N2O/c21-17-8-7-13(10-18(17)22)19-6-3-9-24(19)12-14-11-23-20(25)16-5-2-1-4-15(14)16/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2,(H,23,25)
InChIKeyRMWVOZLZZQGCNW-UHFFFAOYSA-N
XLogP4.14
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 44517677
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
N-(1-benzylpiperidin-4-yl)-2-methylbenzamide
CID 702493
Ripgbm
CID 3793001
3-fluoro-N-(4-phenylbutan-2-yl)benzamide
CID 2914829
N-(N-benzylpiperidin-4-yl)-2-fluorobenzamide
CID 825648
4-fluoro-N-(4-phenylbutan-2-yl)benzamide
CID 2914288
4-Fluoro-N-{2-[4-(1,2,3,4-tetrahydro-naphthalen-1-yl)-piperazin-1-yl]-ethyl}-benzamide
CID 10474964
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
4-(18F)fluoro-N-[2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]ethyl](18F)benzamide
CID 168296748
2-fluoro-N-(4-phenylbutan-2-yl)benzamide
CID 2915993
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-3-fluoro-benzamide
CID 3217171

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one (CID 154845372) is 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one is O=c1[nH]cc(CN2CCCC2c2ccc(F)c(F)c2)c2ccccc12.
What is the InChIKey of 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is RMWVOZLZZQGCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O/c21-17-8-7-13(10-18(17)22)19-6-3-9-24(19)12-14-11-23-20(25)16-5-2-1-4-15(14)16/h1-2,4-5,7-8,10-11,19H,3,6,9,12H2,(H,23,25).
What are the key properties of 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 340.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 154845372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).