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

C29H24Cl3FN2O — CID 23532689

IUPAC5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one
SMILESCN1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2
InChIInChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3
InChIKeyDZESTJPBFUVRJV-UHFFFAOYSA-N
MW541.88 g/mol
LogP8.10
Rot. Bonds3

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

5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one (PubChem CID 23532689) has the molecular formula C29H24Cl3FN2O and a molecular weight of 541.88 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one
PubChem CID23532689
Molecular FormulaC29H24Cl3FN2O
Molecular Weight541.88 g/mol
Exact Mass540.09
IUPAC Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one
SMILESCN1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2
InChIInChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3
InChIKeyDZESTJPBFUVRJV-UHFFFAOYSA-N
XLogP8.10
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.88
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one (CID 23532689) is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one is CN1C2CCC1CC(c1cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c1)C2.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
The InChIKey is DZESTJPBFUVRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3FN2O/c1-34-19-6-7-20(34)12-16(11-19)17-13-23(21-8-5-18(33)15-26(21)32)22-9-10-28(36)35(27(22)14-17)29-24(30)3-2-4-25(29)31/h2-5,8-10,13-16,19-20H,6-7,11-12H2,1H3.
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one?
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one has a molecular weight of 541.88 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinolin-2-one is sourced from PubChem (CID 23532689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).