[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

C20H16F2N2O — CID 164633243

IUPAC[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC[C@H](c2c(F)cccc2F)C1
InChIInChI=1S/C20H16F2N2O/c21-16-6-3-7-17(22)18(16)14-9-11-24(12-14)20(25)19-15-5-2-1-4-13(15)8-10-23-19/h1-8,10,14H,9,11-12H2/t14-/m0/s1
InChIKeyFVGSPCLDRFVFNX-AWEZNQCLSA-N
MW338.36 g/mol
LogP4.14
Rot. Bonds2

About [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 164633243) has the molecular formula C20H16F2N2O and a molecular weight of 338.36 g/mol. Its IUPAC name is [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID164633243
Molecular FormulaC20H16F2N2O
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC[C@H](c2c(F)cccc2F)C1
InChIInChI=1S/C20H16F2N2O/c21-16-6-3-7-17(22)18(16)14-9-11-24(12-14)20(25)19-15-5-2-1-4-13(15)8-10-23-19/h1-8,10,14H,9,11-12H2/t14-/m0/s1
InChIKeyFVGSPCLDRFVFNX-AWEZNQCLSA-N
XLogP4.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
[(2S)-2-[6-(2,6-difluorophenyl)-2-pyridinyl]morpholin-4-yl]-isoquinolin-1-ylmethanone
CID 124958836
[2-[6-(2,6-difluorophenyl)-2-pyridinyl]morpholin-4-yl]-isoquinolin-1-ylmethanone
CID 127250494
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
isoquinolin-1-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124970609
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 97205943
isoquinolin-1-yl-[3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 110093698
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 121190641
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 70722462

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (CID 164633243) is [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CC[C@H](c2c(F)cccc2F)C1.
What is the InChIKey of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is FVGSPCLDRFVFNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16F2N2O/c21-16-6-3-7-17(22)18(16)14-9-11-24(12-14)20(25)19-15-5-2-1-4-13(15)8-10-23-19/h1-8,10,14H,9,11-12H2/t14-/m0/s1.
What are the key properties of [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 338.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 164633243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).