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

C34H37F4N11O4 — CID 175133709

IUPAC1-[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
SMILESCCn1cc(-c2nnc(NC(=O)Nc3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21
InChIInChI=1S/C34H37F4N11O4/c1-4-46-17-21(28(50)20-16-23(37)31(40-30(20)46)48-13-9-45(3)10-14-48)32-42-43-34(53-32)41-33(52)39-24-18-49(6-5-35)26-19(29(24)51)15-22(36)27(25(26)38)47-11-7-44(2)8-12-47/h15-18H,4-14H2,1-3H3,(H2,39,41,43,52)
InChIKeyGMAYPQLMMBBZCJ-UHFFFAOYSA-N
MW739.74 g/mol
LogP3.32
Rot. Bonds8

About 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

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 (PubChem CID 175133709) has the molecular formula C34H37F4N11O4 and a molecular weight of 739.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID175133709
Molecular FormulaC34H37F4N11O4
Molecular Weight739.74 g/mol
Exact Mass739.30
IUPAC Name1-[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
SMILESCCn1cc(-c2nnc(NC(=O)Nc3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21
InChIInChI=1S/C34H37F4N11O4/c1-4-46-17-21(28(50)20-16-23(37)31(40-30(20)46)48-13-9-45(3)10-14-48)32-42-43-34(53-32)41-33(52)39-24-18-49(6-5-35)26-19(29(24)51)15-22(36)27(25(26)38)47-11-7-44(2)8-12-47/h15-18H,4-14H2,1-3H3,(H2,39,41,43,52)
InChIKeyGMAYPQLMMBBZCJ-UHFFFAOYSA-N
XLogP3.32
TPSA149.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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-[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-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
[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 87795090
6,8-difluoro-1-(2-fluoroethyl)-3-[3-(4-methoxyphenyl)prop-2-enoyl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175029806
(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
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 175341523
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
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
7-(3-amino-3-methylazetidin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10336126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(-c2nnc(NC(=O)Nc3cn(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCN(C)CC3)nc21.
What is the InChIKey of 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?
The InChIKey is GMAYPQLMMBBZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N11O4/c1-4-46-17-21(28(50)20-16-23(37)31(40-30(20)46)48-13-9-45(3)10-14-48)32-42-43-34(53-32)41-33(52)39-24-18-49(6-5-35)26-19(29(24)51)15-22(36)27(25(26)38)47-11-7-44(2)8-12-47/h15-18H,4-14H2,1-3H3,(H2,39,41,43,52).
What are the key properties of 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?
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 has a molecular weight of 739.74 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175133709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).