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

C35H34F6N10O2S — CID 141255733

IUPAC3-[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
SMILESCN1CCN(c2c(F)cc3c(=O)c(-c4nn5c(-c6cn(CCF)c7c(F)c(N8CCN(C)CC8)c(F)cc7c6=O)nnc5s4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C35H34F6N10O2S/c1-45-7-11-47(12-8-45)29-23(38)15-19-27(25(29)40)49(5-3-36)17-21(31(19)52)33-42-43-35-51(33)44-34(54-35)22-18-50(6-4-37)28-20(32(22)53)16-24(39)30(26(28)41)48-13-9-46(2)10-14-48/h15-18H,3-14H2,1-2H3
InChIKeyHXJGIBFBNKFCNK-UHFFFAOYSA-N
MW772.78 g/mol
LogP4.15
Rot. Bonds8

About 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

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 (PubChem CID 141255733) has the molecular formula C35H34F6N10O2S and a molecular weight of 772.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID141255733
Molecular FormulaC35H34F6N10O2S
Molecular Weight772.78 g/mol
Exact Mass772.25
IUPAC Name3-[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
SMILESCN1CCN(c2c(F)cc3c(=O)c(-c4nn5c(-c6cn(CCF)c7c(F)c(N8CCN(C)CC8)c(F)cc7c6=O)nnc5s4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C35H34F6N10O2S/c1-45-7-11-47(12-8-45)29-23(38)15-19-27(25(29)40)49(5-3-36)17-21(31(19)52)33-42-43-35-51(33)44-34(54-35)22-18-50(6-4-37)28-20(32(22)53)16-24(39)30(26(28)41)48-13-9-46(2)10-14-48/h15-18H,3-14H2,1-2H3
InChIKeyHXJGIBFBNKFCNK-UHFFFAOYSA-N
XLogP4.15
TPSA100.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 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
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
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
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
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
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175033851
6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175029806
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
6,8-difluoro-1-(fluoromethyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10668606
(5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15748347
sodium (5R,6S)-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23695897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2c(F)cc3c(=O)c(-c4nn5c(-c6cn(CCF)c7c(F)c(N8CCN(C)CC8)c(F)cc7c6=O)nnc5s4)cn(CCF)c3c2F)CC1.
What is the InChIKey of 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?
The InChIKey is HXJGIBFBNKFCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6N10O2S/c1-45-7-11-47(12-8-45)29-23(38)15-19-27(25(29)40)49(5-3-36)17-21(31(19)52)33-42-43-35-51(33)44-34(54-35)22-18-50(6-4-37)28-20(32(22)53)16-24(39)30(26(28)41)48-13-9-46(2)10-14-48/h15-18H,3-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 772.78 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141255733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).