1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea

C26H23ClFN5O2 — CID 123336781

IUPAC1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cc2ccc3ncc(N4CCOCC4)nc3c2)c1
InChIInChI=1S/C26H23ClFN5O2/c27-19-2-4-20(5-3-19)30-26(34)31-21-6-7-22(28)18(15-21)13-17-1-8-23-24(14-17)32-25(16-29-23)33-9-11-35-12-10-33/h1-8,14-16H,9-13H2,(H2,30,31,34)
InChIKeyNWRQXRQOUCASLX-UHFFFAOYSA-N
MW491.95 g/mol
LogP5.49
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea

1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea (PubChem CID 123336781) has the molecular formula C26H23ClFN5O2 and a molecular weight of 491.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea
PubChem CID123336781
Molecular FormulaC26H23ClFN5O2
Molecular Weight491.95 g/mol
Exact Mass491.15
IUPAC Name1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cc2ccc3ncc(N4CCOCC4)nc3c2)c1
InChIInChI=1S/C26H23ClFN5O2/c27-19-2-4-20(5-3-19)30-26(34)31-21-6-7-22(28)18(15-21)13-17-1-8-23-24(14-17)32-25(16-29-23)33-9-11-35-12-10-33/h1-8,14-16H,9-13H2,(H2,30,31,34)
InChIKeyNWRQXRQOUCASLX-UHFFFAOYSA-N
XLogP5.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine
CID 24788599
N-[2-chloro-5-[3-(2-methoxyethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608432
N-[2-chloro-5-(3-morpholin-4-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609387
N-[2-chloro-5-[3-[2-methoxyethyl(methyl)amino]quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610162
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 44564527
N-[2-chloro-5-[3-(2-morpholin-4-ylethylamino)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608757
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 70793996
3-(4-chlorobenzyl)-N-(2-morpholinoethyl)quinoxalin-2-amine
CID 44409441
3-benzyl-6,7-dichloro-N-(2-morpholinoethyl)quinoxalin-2-amine
CID 44409442
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-(4-morpholin-4-ylbutyl)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 44564528
4-[4-(2-Chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine
CID 56834675
1-(4-Chloro-3-pyridin-4-ylphenyl)-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 145950785

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea (CID 123336781) is 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cc2ccc3ncc(N4CCOCC4)nc3c2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea?
The InChIKey is NWRQXRQOUCASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2/c27-19-2-4-20(5-3-19)30-26(34)31-21-6-7-22(28)18(15-21)13-17-1-8-23-24(14-17)32-25(16-29-23)33-9-11-35-12-10-33/h1-8,14-16H,9-13H2,(H2,30,31,34).
What are the key properties of 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea has a molecular weight of 491.95 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-fluoro-3-[(3-morpholin-4-ylquinoxalin-6-yl)methyl]phenyl]urea is sourced from PubChem (CID 123336781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).