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

C30H26ClF2N5O2 — CID 24804207

IUPAC1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(Cc4ccc(F)cc4)n2)cn3Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26ClF2N5O2/c1-36-10-12-37(13-11-36)27-16-26-23(15-25(27)33)29(39)24(18-38(26)17-20-2-6-21(31)7-3-20)30-34-28(40-35-30)14-19-4-8-22(32)9-5-19/h2-9,15-16,18H,10-14,17H2,1H3
InChIKeyIKQHROZLOAZVBL-UHFFFAOYSA-N
MW562.02 g/mol
LogP5.37
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 24804207) has the molecular formula C30H26ClF2N5O2 and a molecular weight of 562.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID24804207
Molecular FormulaC30H26ClF2N5O2
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(Cc4ccc(F)cc4)n2)cn3Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26ClF2N5O2/c1-36-10-12-37(13-11-36)27-16-26-23(15-25(27)33)29(39)24(18-38(26)17-20-2-6-21(31)7-3-20)30-34-28(40-35-30)14-19-4-8-22(32)9-5-19/h2-9,15-16,18H,10-14,17H2,1H3
InChIKeyIKQHROZLOAZVBL-UHFFFAOYSA-N
XLogP5.37
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 24804207) is 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(Cc4ccc(F)cc4)n2)cn3Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is IKQHROZLOAZVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N5O2/c1-36-10-12-37(13-11-36)27-16-26-23(15-25(27)33)29(39)24(18-38(26)17-20-2-6-21(31)7-3-20)30-34-28(40-35-30)14-19-4-8-22(32)9-5-19/h2-9,15-16,18H,10-14,17H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?
1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 562.02 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 24804207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).