6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane

C24H28F2N2O — CID 156803676

IUPAC6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane
SMILESCC.COc1cc2c(Nc3ccc(C(C)(F)F)cc3)nccc2cc1C1CCC1
InChIInChI=1S/C22H22F2N2O.C2H6/c1-22(23,24)16-6-8-17(9-7-16)26-21-19-13-20(27-2)18(14-4-3-5-14)12-15(19)10-11-25-21;1-2/h6-14H,3-5H2,1-2H3,(H,25,26);1-2H3
InChIKeyWFHXTKPBNCHVLA-UHFFFAOYSA-N
MW398.50 g/mol
LogP7.39
Rot. Bonds5

About 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane

6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane (PubChem CID 156803676) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane.

Molecular Properties

Compound Name6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane
PubChem CID156803676
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane
SMILESCC.COc1cc2c(Nc3ccc(C(C)(F)F)cc3)nccc2cc1C1CCC1
InChIInChI=1S/C22H22F2N2O.C2H6/c1-22(23,24)16-6-8-17(9-7-16)26-21-19-13-20(27-2)18(14-4-3-5-14)12-15(19)10-11-25-21;1-2/h6-14H,3-5H2,1-2H3,(H,25,26);1-2H3
InChIKeyWFHXTKPBNCHVLA-UHFFFAOYSA-N
XLogP7.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane?
The IUPAC name of 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane (CID 156803676) is 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane.
What is the SMILES notation for 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane?
The canonical SMILES for 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane is CC.COc1cc2c(Nc3ccc(C(C)(F)F)cc3)nccc2cc1C1CCC1.
What is the InChIKey of 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane?
The InChIKey is WFHXTKPBNCHVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O.C2H6/c1-22(23,24)16-6-8-17(9-7-16)26-21-19-13-20(27-2)18(14-4-3-5-14)12-15(19)10-11-25-21;1-2/h6-14H,3-5H2,1-2H3,(H,25,26);1-2H3.
What are the key properties of 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane?
6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane has a molecular weight of 398.50 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-N-[4-(1,1-difluoroethyl)phenyl]-7-methoxyisoquinolin-1-amine;ethane is sourced from PubChem (CID 156803676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).