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

C29H25ClFN5O2 — CID 24804208

IUPAC3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
SMILESO=c1c(-c2noc(Cc3ccccc3)n2)cn(Cc2ccc(Cl)cc2)c2cc(N3CCNCC3)c(F)cc12
InChIInChI=1S/C29H25ClFN5O2/c30-21-8-6-20(7-9-21)17-36-18-23(29-33-27(38-34-29)14-19-4-2-1-3-5-19)28(37)22-15-24(31)26(16-25(22)36)35-12-10-32-11-13-35/h1-9,15-16,18,32H,10-14,17H2
InChIKeyPMKHFGFYZBRGHF-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.89
Rot. Bonds6

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

3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one (PubChem CID 24804208) has the molecular formula C29H25ClFN5O2 and a molecular weight of 530.00 g/mol. Its IUPAC name is 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one.

Molecular Properties

Compound Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
PubChem CID24804208
Molecular FormulaC29H25ClFN5O2
Molecular Weight530.00 g/mol
Exact Mass529.17
IUPAC Name3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one
SMILESO=c1c(-c2noc(Cc3ccccc3)n2)cn(Cc2ccc(Cl)cc2)c2cc(N3CCNCC3)c(F)cc12
InChIInChI=1S/C29H25ClFN5O2/c30-21-8-6-20(7-9-21)17-36-18-23(29-33-27(38-34-29)14-19-4-2-1-3-5-19)28(37)22-15-24(31)26(16-25(22)36)35-12-10-32-11-13-35/h1-9,15-16,18,32H,10-14,17H2
InChIKeyPMKHFGFYZBRGHF-UHFFFAOYSA-N
XLogP4.89
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.89
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-piperazin-1-ylquinolin-4-one?
The IUPAC name of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one (CID 24804208) is 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one.
What is the SMILES notation for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The canonical SMILES for 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one is O=c1c(-c2noc(Cc3ccccc3)n2)cn(Cc2ccc(Cl)cc2)c2cc(N3CCNCC3)c(F)cc12.
What is the InChIKey of 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one?
The InChIKey is PMKHFGFYZBRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O2/c30-21-8-6-20(7-9-21)17-36-18-23(29-33-27(38-34-29)14-19-4-2-1-3-5-19)28(37)22-15-24(31)26(16-25(22)36)35-12-10-32-11-13-35/h1-9,15-16,18,32H,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-piperazin-1-ylquinolin-4-one?
3-(5-benzyl-1,2,4-oxadiazol-3-yl)-1-[(4-chlorophenyl)methyl]-6-fluoro-7-piperazin-1-ylquinolin-4-one has a molecular weight of 530.00 g/mol, XLogP of 4.89, 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-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 24804208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).