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

C36H39F5N10O3S — CID 175436520

IUPAC1-[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
SMILESCCn1cc(NC(=O)Nc2nnc(-c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)s2)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21
InChIInChI=1S/C36H39F5N10O3S/c1-5-48-18-25(33(53)21-15-24(39)31(26(40)28(21)48)51-13-10-47(4)19(2)16-51)42-35(54)43-36-45-44-34(55-36)22-17-50(7-6-37)29-20(32(22)52)14-23(38)30(27(29)41)49-11-8-46(3)9-12-49/h14-15,17-19H,5-13,16H2,1-4H3,(H2,42,43,45,54)
InChIKeyQMMNMTMXQHJCSV-UHFFFAOYSA-N
MW786.83 g/mol
LogP4.92
Rot. Bonds8

About 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

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 (PubChem CID 175436520) has the molecular formula C36H39F5N10O3S and a molecular weight of 786.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175436520
Molecular FormulaC36H39F5N10O3S
Molecular Weight786.83 g/mol
Exact Mass786.28
IUPAC Name1-[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
SMILESCCn1cc(NC(=O)Nc2nnc(-c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)s2)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21
InChIInChI=1S/C36H39F5N10O3S/c1-5-48-18-25(33(53)21-15-24(39)31(26(40)28(21)48)51-13-10-47(4)19(2)16-51)42-35(54)43-36-45-44-34(55-36)22-17-50(7-6-37)29-20(32(22)52)14-23(38)30(27(29)41)49-11-8-46(3)9-12-49/h14-15,17-19H,5-13,16H2,1-4H3,(H2,42,43,45,54)
InChIKeyQMMNMTMXQHJCSV-UHFFFAOYSA-N
XLogP4.92
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.83
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea
CID 175407457
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
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
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
2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde
CID 175207841
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
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
1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143187191
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(NC(=O)Nc2nnc(-c3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)s2)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21.
What is the InChIKey of 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?
The InChIKey is QMMNMTMXQHJCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F5N10O3S/c1-5-48-18-25(33(53)21-15-24(39)31(26(40)28(21)48)51-13-10-47(4)19(2)16-51)42-35(54)43-36-45-44-34(55-36)22-17-50(7-6-37)29-20(32(22)52)14-23(38)30(27(29)41)49-11-8-46(3)9-12-49/h14-15,17-19H,5-13,16H2,1-4H3,(H2,42,43,45,54).
What are the key properties of 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?
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 has a molecular weight of 786.83 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175436520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).