5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one

C29H36FN3O5S — CID 70227017

IUPAC5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCS(=O)CCC(=O)N3CCN(C)CC3)c12
InChIInChI=1S/C29H36FN3O5S/c1-4-17-38-25-10-9-24(30)27-28(25)33(20-23(29(27)35)21-5-7-22(37-3)8-6-21)16-19-39(36)18-11-26(34)32-14-12-31(2)13-15-32/h5-10,20H,4,11-19H2,1-3H3
InChIKeyTXPBOTWRHYRXIF-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.52
Rot. Bonds11

About 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one

5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one (PubChem CID 70227017) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one
PubChem CID70227017
Molecular FormulaC29H36FN3O5S
Molecular Weight557.69 g/mol
Exact Mass557.24
IUPAC Name5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCS(=O)CCC(=O)N3CCN(C)CC3)c12
InChIInChI=1S/C29H36FN3O5S/c1-4-17-38-25-10-9-24(30)27-28(25)33(20-23(29(27)35)21-5-7-22(37-3)8-6-21)16-19-39(36)18-11-26(34)32-14-12-31(2)13-15-32/h5-10,20H,4,11-19H2,1-3H3
InChIKeyTXPBOTWRHYRXIF-UHFFFAOYSA-N
XLogP3.52
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one?
The IUPAC name of 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one (CID 70227017) is 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one.
What is the SMILES notation for 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one?
The canonical SMILES for 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCS(=O)CCC(=O)N3CCN(C)CC3)c12.
What is the InChIKey of 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one?
The InChIKey is TXPBOTWRHYRXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-4-17-38-25-10-9-24(30)27-28(25)33(20-23(29(27)35)21-5-7-22(37-3)8-6-21)16-19-39(36)18-11-26(34)32-14-12-31(2)13-15-32/h5-10,20H,4,11-19H2,1-3H3.
What are the key properties of 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one?
5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one has a molecular weight of 557.69 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one is sourced from PubChem (CID 70227017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).