6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one

C20H25F3N2O2 — CID 67731944

IUPAC6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
SMILESCCc1c[nH]c(=O)c2cc(F)c(OC3CCN(CCC(C)(F)F)CC3)cc12
InChIInChI=1S/C20H25F3N2O2/c1-3-13-12-24-19(26)16-10-17(21)18(11-15(13)16)27-14-4-7-25(8-5-14)9-6-20(2,22)23/h10-12,14H,3-9H2,1-2H3,(H,24,26)
InChIKeyFZUQCFCZOGIMLQ-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.12
Rot. Bonds6

About 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one

6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one (PubChem CID 67731944) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
PubChem CID67731944
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
SMILESCCc1c[nH]c(=O)c2cc(F)c(OC3CCN(CCC(C)(F)F)CC3)cc12
InChIInChI=1S/C20H25F3N2O2/c1-3-13-12-24-19(26)16-10-17(21)18(11-15(13)16)27-14-4-7-25(8-5-14)9-6-20(2,22)23/h10-12,14H,3-9H2,1-2H3,(H,24,26)
InChIKeyFZUQCFCZOGIMLQ-UHFFFAOYSA-N
XLogP4.12
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one (CID 67731944) is 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one is CCc1c[nH]c(=O)c2cc(F)c(OC3CCN(CCC(C)(F)F)CC3)cc12.
What is the InChIKey of 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
The InChIKey is FZUQCFCZOGIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-3-13-12-24-19(26)16-10-17(21)18(11-15(13)16)27-14-4-7-25(8-5-14)9-6-20(2,22)23/h10-12,14H,3-9H2,1-2H3,(H,24,26).
What are the key properties of 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one?
6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one has a molecular weight of 382.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 67731944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).