1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea

C27H22F2N4O3 — CID 90080002

IUPAC1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(F)cc(C(=O)c2ccc3ncc(N4CCOCC4)cc3c2)c1
InChIInChI=1S/C27H22F2N4O3/c28-20-2-4-22(5-3-20)31-27(35)32-23-13-19(12-21(29)15-23)26(34)17-1-6-25-18(11-17)14-24(16-30-25)33-7-9-36-10-8-33/h1-6,11-16H,7-10H2,(H2,31,32,35)
InChIKeyCTWJMUANVMPTPU-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.22
Rot. Bonds5

About 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea

1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 90080002) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea
PubChem CID90080002
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(F)cc(C(=O)c2ccc3ncc(N4CCOCC4)cc3c2)c1
InChIInChI=1S/C27H22F2N4O3/c28-20-2-4-22(5-3-20)31-27(35)32-23-13-19(12-21(29)15-23)26(34)17-1-6-25-18(11-17)14-24(16-30-25)33-7-9-36-10-8-33/h1-6,11-16H,7-10H2,(H2,31,32,35)
InChIKeyCTWJMUANVMPTPU-UHFFFAOYSA-N
XLogP5.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,5-difluoro-3-(3-morpholin-4-yl-1,7-naphthyridine-6-carbonyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 90082834
1-(4-fluorophenyl)-3-[3-(3-piperazin-1-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443737
1-[4-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90134872
1-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71532895
1-(3-chloro-4-fluorophenyl)-3-[3-fluoro-5-(quinoxaline-6-carbonyl)phenyl]urea
CID 89443349
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46331171
bis(2-morpholin-4-ylquinoxalin-6-yl)methanone
CID 151491691
N-(4-fluorophenyl)-6-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937276
4-chloro-3-fluoro-N-[3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89445010
1-(4-chloro-3-fluorophenyl)-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443365
1-(3-fluoro-5-morpholin-4-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 91649292
1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
CID 90082918

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea (CID 90080002) is 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1cc(F)cc(C(=O)c2ccc3ncc(N4CCOCC4)cc3c2)c1.
What is the InChIKey of 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is CTWJMUANVMPTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c28-20-2-4-22(5-3-20)31-27(35)32-23-13-19(12-21(29)15-23)26(34)17-1-6-25-18(11-17)14-24(16-30-25)33-7-9-36-10-8-33/h1-6,11-16H,7-10H2,(H2,31,32,35).
What are the key properties of 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea?
1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 488.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(3-morpholin-4-ylquinoline-6-carbonyl)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 90080002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).