6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

C22H23F2N3O — CID 68593049

IUPAC6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESCc1ccc(CN2CCCC(Nc3ccc4c(=O)[nH]ccc4c3)C2)c(F)c1F
InChIInChI=1S/C22H23F2N3O/c1-14-4-5-16(21(24)20(14)23)12-27-10-2-3-18(13-27)26-17-6-7-19-15(11-17)8-9-25-22(19)28/h4-9,11,18,26H,2-3,10,12-13H2,1H3,(H,25,28)
InChIKeyNHGGYLFFSRPSLW-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.19
Rot. Bonds4

About 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68593049) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID68593049
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESCc1ccc(CN2CCCC(Nc3ccc4c(=O)[nH]ccc4c3)C2)c(F)c1F
InChIInChI=1S/C22H23F2N3O/c1-14-4-5-16(21(24)20(14)23)12-27-10-2-3-18(13-27)26-17-6-7-19-15(11-17)8-9-25-22(19)28/h4-9,11,18,26H,2-3,10,12-13H2,1H3,(H,25,28)
InChIKeyNHGGYLFFSRPSLW-UHFFFAOYSA-N
XLogP4.19
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 68593049) is 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is Cc1ccc(CN2CCCC(Nc3ccc4c(=O)[nH]ccc4c3)C2)c(F)c1F.
What is the InChIKey of 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is NHGGYLFFSRPSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-14-4-5-16(21(24)20(14)23)12-27-10-2-3-18(13-27)26-17-6-7-19-15(11-17)8-9-25-22(19)28/h4-9,11,18,26H,2-3,10,12-13H2,1H3,(H,25,28).
What are the key properties of 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 383.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68593049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).