7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one

C30H28Cl3FN2O — CID 23532675

IUPAC7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
SMILESCC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIInChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
InChIKeyAZTHHKLIYVJWNL-UHFFFAOYSA-N
MW557.92 g/mol
LogP8.73
Rot. Bonds3

About 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one

7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one (PubChem CID 23532675) has the molecular formula C30H28Cl3FN2O and a molecular weight of 557.92 g/mol. Its IUPAC name is 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one.

Molecular Properties

Compound Name7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
PubChem CID23532675
Molecular FormulaC30H28Cl3FN2O
Molecular Weight557.92 g/mol
Exact Mass556.13
IUPAC Name7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
SMILESCC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIInChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
InChIKeyAZTHHKLIYVJWNL-UHFFFAOYSA-N
XLogP8.73
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.92
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
The IUPAC name of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one (CID 23532675) is 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one.
What is the SMILES notation for 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
The canonical SMILES for 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one is CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1.
What is the InChIKey of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
The InChIKey is AZTHHKLIYVJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl3FN2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(34)17-26(21)33)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3.
What are the key properties of 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one has a molecular weight of 557.92 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one is sourced from PubChem (CID 23532675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).