1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea

C27H26F2N6O — CID 156743585

IUPAC1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H26F2N6O/c28-20-5-1-18(2-6-20)25-26(19-3-7-21(29)8-4-19)34-24-17-22(9-10-23(24)33-25)32-27(36)31-13-16-35-14-11-30-12-15-35/h1-10,17,30H,11-16H2,(H2,31,32,36)
InChIKeyHSEFGFKWTRNVBI-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.27
Rot. Bonds6

About 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 156743585) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID156743585
Molecular FormulaC27H26F2N6O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H26F2N6O/c28-20-5-1-18(2-6-20)25-26(19-3-7-21(29)8-4-19)34-24-17-22(9-10-23(24)33-25)32-27(36)31-13-16-35-14-11-30-12-15-35/h1-10,17,30H,11-16H2,(H2,31,32,36)
InChIKeyHSEFGFKWTRNVBI-UHFFFAOYSA-N
XLogP4.27
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 163372167
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
CID 118453878
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
CID 108872533
2,3-bis(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 22588028
5-acetamido-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445288
1-ethenyl-3-(2-piperazin-1-ylethyl)urea
CID 108909147
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 43600269
4-benzamido-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447831
1-(4-fluorophenyl)-3-(2-oxo-2-piperazin-1-ylethyl)urea
CID 61177229

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea (CID 156743585) is 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea is O=C(NCCN1CCNCC1)Nc1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is HSEFGFKWTRNVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O/c28-20-5-1-18(2-6-20)25-26(19-3-7-21(29)8-4-19)34-24-17-22(9-10-23(24)33-25)32-27(36)31-13-16-35-14-11-30-12-15-35/h1-10,17,30H,11-16H2,(H2,31,32,36).
What are the key properties of 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea?
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 488.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 156743585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).