6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one

C24H26F2N2O2 — CID 67731967

IUPAC6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one
SMILESCc1cc2c(=O)[nH]ccc2cc1OC1CCN(Cc2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C24H26F2N2O2/c1-16-13-21-18(7-10-27-23(21)29)14-22(16)30-20-8-11-28(12-9-20)15-17-3-5-19(6-4-17)24(2,25)26/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3,(H,27,29)
InChIKeyUAUKYFHLTSJBMW-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.99
Rot. Bonds5

About 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one

6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one (PubChem CID 67731967) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one
PubChem CID67731967
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one
SMILESCc1cc2c(=O)[nH]ccc2cc1OC1CCN(Cc2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C24H26F2N2O2/c1-16-13-21-18(7-10-27-23(21)29)14-22(16)30-20-8-11-28(12-9-20)15-17-3-5-19(6-4-17)24(2,25)26/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3,(H,27,29)
InChIKeyUAUKYFHLTSJBMW-UHFFFAOYSA-N
XLogP4.99
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one (CID 67731967) is 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one is Cc1cc2c(=O)[nH]ccc2cc1OC1CCN(Cc2ccc(C(C)(F)F)cc2)CC1.
What is the InChIKey of 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one?
The InChIKey is UAUKYFHLTSJBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c1-16-13-21-18(7-10-27-23(21)29)14-22(16)30-20-8-11-28(12-9-20)15-17-3-5-19(6-4-17)24(2,25)26/h3-7,10,13-14,20H,8-9,11-12,15H2,1-2H3,(H,27,29).
What are the key properties of 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one?
6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one has a molecular weight of 412.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-7-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67731967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).