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

C33H36F3N3O3 — CID 11657131

IUPAC7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)C(C(=O)N1CCC(NCCc2ccc(F)cc2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIInChI=1S/C33H36F3N3O3/c1-21(2)31(33(41)38-16-13-26(14-17-38)37-15-11-22-3-6-24(34)7-4-22)39-18-12-23-5-9-27(20-28(23)32(39)40)42-30-10-8-25(35)19-29(30)36/h3-10,19-21,26,31,37H,11-18H2,1-2H3
InChIKeyOZJKOOVWSCJRFU-UHFFFAOYSA-N
MW579.66 g/mol
LogP5.74
Rot. Bonds9

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

7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 11657131) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID11657131
Molecular FormulaC33H36F3N3O3
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC Name7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)C(C(=O)N1CCC(NCCc2ccc(F)cc2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O
InChIInChI=1S/C33H36F3N3O3/c1-21(2)31(33(41)38-16-13-26(14-17-38)37-15-11-22-3-6-24(34)7-4-22)39-18-12-23-5-9-27(20-28(23)32(39)40)42-30-10-8-25(35)19-29(30)36/h3-10,19-21,26,31,37H,11-18H2,1-2H3
InChIKeyOZJKOOVWSCJRFU-UHFFFAOYSA-N
XLogP5.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]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-[2-(4-fluorophenyl)ethylamino]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-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one (CID 11657131) is 7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]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-[2-(4-fluorophenyl)ethylamino]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-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one is CC(C)C(C(=O)N1CCC(NCCc2ccc(F)cc2)CC1)N1CCc2ccc(Oc3ccc(F)cc3F)cc2C1=O.
What is the InChIKey of 7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OZJKOOVWSCJRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-21(2)31(33(41)38-16-13-26(14-17-38)37-15-11-22-3-6-24(34)7-4-22)39-18-12-23-5-9-27(20-28(23)32(39)40)42-30-10-8-25(35)19-29(30)36/h3-10,19-21,26,31,37H,11-18H2,1-2H3.
What are the key properties of 7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one?
7-(2,4-difluorophenoxy)-2-[1-[4-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 579.66 g/mol, XLogP of 5.74, 9 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-[2-(4-fluorophenyl)ethylamino]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 11657131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).