7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one

C32H34F3N3O3 — CID 11519752

IUPAC7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)C(C(=O)N1CCC(NCc2ccc(F)cc2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIInChI=1S/C32H34F3N3O3/c1-20(2)30(32(40)37-14-12-25(13-15-37)36-19-21-3-6-23(33)7-4-21)38-16-11-22-5-9-26(18-27(22)31(38)39)41-29-10-8-24(34)17-28(29)35/h3-10,17-18,20,25,30,36H,11-16,19H2,1-2H3
InChIKeyRGJXSLLULHQFSY-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.70
Rot. Bonds8

About 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one

7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 11519752) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID11519752
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC Name7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)C(C(=O)N1CCC(NCc2ccc(F)cc2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIInChI=1S/C32H34F3N3O3/c1-20(2)30(32(40)37-14-12-25(13-15-37)36-19-21-3-6-23(33)7-4-21)38-16-11-22-5-9-26(18-27(22)31(38)39)41-29-10-8-24(34)17-28(29)35/h3-10,17-18,20,25,30,36H,11-16,19H2,1-2H3
InChIKeyRGJXSLLULHQFSY-UHFFFAOYSA-N
XLogP5.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one (CID 11519752) is 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one is CC(C)C(C(=O)N1CCC(NCc2ccc(F)cc2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O.
What is the InChIKey of 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RGJXSLLULHQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-20(2)30(32(40)37-14-12-25(13-15-37)36-19-21-3-6-23(33)7-4-21)38-16-11-22-5-9-26(18-27(22)31(38)39)41-29-10-8-24(34)17-28(29)35/h3-10,17-18,20,25,30,36H,11-16,19H2,1-2H3.
What are the key properties of 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one?
7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 565.64 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenoxy)-2-[1-[4-[(4-fluorophenyl)methylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11519752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).