11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C34H34F4N8O3S — CID 45111260

IUPAC11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCN1CCN(c2c(F)cc3c(=O)c(-c4nnc(-c5cn6c7c(c(N8CCN(C)CC8)c(F)cc7c5=O)SCC6)o4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C34H34F4N8O3S/c1-41-5-9-43(10-6-41)28-23(36)15-19-26(25(28)38)45(4-3-35)17-21(30(19)47)33-39-40-34(49-33)22-18-46-13-14-50-32-27(46)20(31(22)48)16-24(37)29(32)44-11-7-42(2)8-12-44/h15-18H,3-14H2,1-2H3
InChIKeyBWAFFRZFZVXEPI-UHFFFAOYSA-N
MW710.76 g/mol
LogP4.03
Rot. Bonds6

About 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 45111260) has the molecular formula C34H34F4N8O3S and a molecular weight of 710.76 g/mol. Its IUPAC name is 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID45111260
Molecular FormulaC34H34F4N8O3S
Molecular Weight710.76 g/mol
Exact Mass710.24
IUPAC Name11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCN1CCN(c2c(F)cc3c(=O)c(-c4nnc(-c5cn6c7c(c(N8CCN(C)CC8)c(F)cc7c5=O)SCC6)o4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C34H34F4N8O3S/c1-41-5-9-43(10-6-41)28-23(36)15-19-26(25(28)38)45(4-3-35)17-21(30(19)47)33-39-40-34(49-33)22-18-46-13-14-50-32-27(46)20(31(22)48)16-24(37)29(32)44-11-7-42(2)8-12-44/h15-18H,3-14H2,1-2H3
InChIKeyBWAFFRZFZVXEPI-UHFFFAOYSA-N
XLogP4.03
TPSA95.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one with MolForge

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Related Compounds

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
3-[6-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 141255733
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-hydroxypropanoic acid
CID 46190776
1-(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)-3-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]urea
CID 157347835
1-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-3-[5-[1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridin-3-yl]-1,3,4-oxadiazol-2-yl]urea
CID 175133709
(2S)-7-fluoro-11-[5-[(2R)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-11-yl]-1,3,4-oxadiazol-2-yl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
CID 45110686
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 45111408
1-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]-3-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]urea
CID 175436520
3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 45111258
3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 45111978
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523

Frequently Asked Questions

What is the IUPAC name of 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 45111260) is 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is CN1CCN(c2c(F)cc3c(=O)c(-c4nnc(-c5cn6c7c(c(N8CCN(C)CC8)c(F)cc7c5=O)SCC6)o4)cn(CCF)c3c2F)CC1.
What is the InChIKey of 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is BWAFFRZFZVXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F4N8O3S/c1-41-5-9-43(10-6-41)28-23(36)15-19-26(25(28)38)45(4-3-35)17-21(30(19)47)33-39-40-34(49-33)22-18-46-13-14-50-32-27(46)20(31(22)48)16-24(37)29(32)44-11-7-42(2)8-12-44/h15-18H,3-14H2,1-2H3.
What are the key properties of 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 710.76 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-7-fluoro-6-(4-methylpiperazin-1-yl)-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 45111260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).