3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one

C30H26ClFN4O3 — CID 24803699

IUPAC3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one
SMILESO=c1c(-c2noc(Cc3ccccc3)n2)cn(Cc2ccc(Cl)cc2)c2cc(N3CCC(O)CC3)c(F)cc12
InChIInChI=1S/C30H26ClFN4O3/c31-21-8-6-20(7-9-21)17-36-18-24(30-33-28(39-34-30)14-19-4-2-1-3-5-19)29(38)23-15-25(32)27(16-26(23)36)35-12-10-22(37)11-13-35/h1-9,15-16,18,22,37H,10-14,17H2
InChIKeyVMXOXWSGEFIFMV-UHFFFAOYSA-N
MW545.01 g/mol
LogP5.44
Rot. Bonds6

About 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one

3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one (PubChem CID 24803699) has the molecular formula C30H26ClFN4O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one
PubChem CID24803699
Molecular FormulaC30H26ClFN4O3
Molecular Weight545.01 g/mol
Exact Mass544.17
IUPAC Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one
SMILESO=c1c(-c2noc(Cc3ccccc3)n2)cn(Cc2ccc(Cl)cc2)c2cc(N3CCC(O)CC3)c(F)cc12
InChIInChI=1S/C30H26ClFN4O3/c31-21-8-6-20(7-9-21)17-36-18-24(30-33-28(39-34-30)14-19-4-2-1-3-5-19)29(38)23-15-25(32)27(16-26(23)36)35-12-10-22(37)11-13-35/h1-9,15-16,18,22,37H,10-14,17H2
InChIKeyVMXOXWSGEFIFMV-UHFFFAOYSA-N
XLogP5.44
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.01
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one?
The IUPAC name of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one (CID 24803699) is 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one?
The canonical SMILES for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one is O=c1c(-c2noc(Cc3ccccc3)n2)cn(Cc2ccc(Cl)cc2)c2cc(N3CCC(O)CC3)c(F)cc12.
What is the InChIKey of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one?
The InChIKey is VMXOXWSGEFIFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3/c31-21-8-6-20(7-9-21)17-36-18-24(30-33-28(39-34-30)14-19-4-2-1-3-5-19)29(38)23-15-25(32)27(16-26(23)36)35-12-10-22(37)11-13-35/h1-9,15-16,18,22,37H,10-14,17H2.
What are the key properties of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one?
3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one has a molecular weight of 545.01 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-(4-hydroxypiperidin-1-yl)quinolin-4-one is sourced from PubChem (CID 24803699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).