1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea

C25H16ClFN6O2 — CID 89445016

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H16ClFN6O2/c26-19-12-18(5-6-20(19)27)31-25(35)30-17-3-1-2-15(10-17)24(34)16-4-7-21-22(11-16)32-23(13-29-21)33-9-8-28-14-33/h1-14H,(H2,30,31,35)
InChIKeyPIHNBUNQMPVQBA-UHFFFAOYSA-N
MW486.89 g/mol
LogP5.48
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 89445016) has the molecular formula C25H16ClFN6O2 and a molecular weight of 486.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID89445016
Molecular FormulaC25H16ClFN6O2
Molecular Weight486.89 g/mol
Exact Mass486.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H16ClFN6O2/c26-19-12-18(5-6-20(19)27)31-25(35)30-17-3-1-2-15(10-17)24(34)16-4-7-21-22(11-16)32-23(13-29-21)33-9-8-28-14-33/h1-14H,(H2,30,31,35)
InChIKeyPIHNBUNQMPVQBA-UHFFFAOYSA-N
XLogP5.48
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 89445176
N-[4-chloro-2-fluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-4-fluorobenzamide
CID 89444964
4-chloro-3-fluoro-N-[4-fluoro-3-(3-imidazol-1-ylquinoxalin-6-yl)oxyphenyl]benzamide
CID 71680179
1-(3-chloro-4-fluorophenyl)-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
CID 89443349
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
1-(3-chloro-4-fluorophenyl)-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311934
N-[2-chloro-4,5-difluoro-3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71506587
4-chloro-3-fluoro-N-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89445010
1-(3-chlorophenyl)-3-[2-fluoro-4-(quinoxaline-6-carbonyl)phenyl]urea
CID 75203369
1-(4-chloro-3-fluorophenyl)-3-[4-(quinoxaline-6-carbonyl)phenyl]urea
CID 75203984
1-[4-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443327
1-(4-chloro-3-fluorophenyl)-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443365

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea (CID 89445016) is 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is PIHNBUNQMPVQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN6O2/c26-19-12-18(5-6-20(19)27)31-25(35)30-17-3-1-2-15(10-17)24(34)16-4-7-21-22(11-16)32-23(13-29-21)33-9-8-28-14-33/h1-14H,(H2,30,31,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 486.89 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 89445016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).