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

C31H27ClF4N8O4 — CID 157347835

IUPAC1-(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
SMILESCN1CCN(c2c(F)cc3c(=O)c(-c4nnc(NC(=O)Nc5cn(C6CC6)c6cc(Cl)c(F)cc6c5=O)o4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C31H27ClF4N8O4/c1-41-6-8-42(9-7-41)26-21(35)11-17-25(24(26)36)43(5-4-33)13-18(27(17)45)29-39-40-31(48-29)38-30(47)37-22-14-44(15-2-3-15)23-12-19(32)20(34)10-16(23)28(22)46/h10-15H,2-9H2,1H3,(H2,37,38,40,47)
InChIKeyBHEJNQWUIGBFFY-UHFFFAOYSA-N
MW687.05 g/mol
LogP5.14
Rot. Bonds7

About 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

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 (PubChem CID 157347835) has the molecular formula C31H27ClF4N8O4 and a molecular weight of 687.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157347835
Molecular FormulaC31H27ClF4N8O4
Molecular Weight687.05 g/mol
Exact Mass686.18
IUPAC Name1-(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
SMILESCN1CCN(c2c(F)cc3c(=O)c(-c4nnc(NC(=O)Nc5cn(C6CC6)c6cc(Cl)c(F)cc6c5=O)o4)cn(CCF)c3c2F)CC1
InChIInChI=1S/C31H27ClF4N8O4/c1-41-6-8-42(9-7-41)26-21(35)11-17-25(24(26)36)43(5-4-33)13-18(27(17)45)29-39-40-31(48-29)38-30(47)37-22-14-44(15-2-3-15)23-12-19(32)20(34)10-16(23)28(22)46/h10-15H,2-9H2,1H3,(H2,37,38,40,47)
InChIKeyBHEJNQWUIGBFFY-UHFFFAOYSA-N
XLogP5.14
TPSA130.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.05
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[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
6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3357
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
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
(2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-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 45110426
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-[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
(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
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2c(F)cc3c(=O)c(-c4nnc(NC(=O)Nc5cn(C6CC6)c6cc(Cl)c(F)cc6c5=O)o4)cn(CCF)c3c2F)CC1.
What is the InChIKey of 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?
The InChIKey is BHEJNQWUIGBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF4N8O4/c1-41-6-8-42(9-7-41)26-21(35)11-17-25(24(26)36)43(5-4-33)13-18(27(17)45)29-39-40-31(48-29)38-30(47)37-22-14-44(15-2-3-15)23-12-19(32)20(34)10-16(23)28(22)46/h10-15H,2-9H2,1H3,(H2,37,38,40,47).
What are the key properties of 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?
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 has a molecular weight of 687.05 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157347835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).