7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one

C28H22Cl3FN2O — CID 23532851

IUPAC7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
SMILESO=c1ccc2c(-c3ccc(F)cc3Cl)cc(C3CC4CCC(C3)N4)cc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2
InChIKeyPULZCVVMWDBVFZ-UHFFFAOYSA-N
MW527.85 g/mol
LogP7.76
Rot. Bonds3

About 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one

7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one (PubChem CID 23532851) has the molecular formula C28H22Cl3FN2O and a molecular weight of 527.85 g/mol. Its IUPAC name is 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one.

Molecular Properties

Compound Name7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
PubChem CID23532851
Molecular FormulaC28H22Cl3FN2O
Molecular Weight527.85 g/mol
Exact Mass526.08
IUPAC Name7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one
SMILESO=c1ccc2c(-c3ccc(F)cc3Cl)cc(C3CC4CCC(C3)N4)cc2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2
InChIKeyPULZCVVMWDBVFZ-UHFFFAOYSA-N
XLogP7.76
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.85
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
The IUPAC name of 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one (CID 23532851) is 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one.
What is the SMILES notation for 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
The canonical SMILES for 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one is O=c1ccc2c(-c3ccc(F)cc3Cl)cc(C3CC4CCC(C3)N4)cc2n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
The InChIKey is PULZCVVMWDBVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3FN2O/c29-23-2-1-3-24(30)28(23)34-26-13-16(15-10-18-5-6-19(11-15)33-18)12-22(21(26)8-9-27(34)35)20-7-4-17(32)14-25(20)31/h1-4,7-9,12-15,18-19,33H,5-6,10-11H2.
What are the key properties of 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one?
7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one has a molecular weight of 527.85 g/mol, XLogP of 7.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-azabicyclo[3.2.1]octan-3-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)quinolin-2-one is sourced from PubChem (CID 23532851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).