4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine

C23H18Cl2FN7O — CID 134361969

IUPAC4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3n[nH]c(Cl)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C23H18Cl2FN7O/c1-12-28-20-14(22-29-23(25)31-30-22)10-13(32-6-8-34-9-7-32)11-18(20)33(12)17-4-5-27-21-15(24)2-3-16(26)19(17)21/h2-5,10-11H,6-9H2,1H3,(H,29,30,31)
InChIKeyXRJFZGJFLYJDDP-UHFFFAOYSA-N
MW498.35 g/mol
LogP4.95
Rot. Bonds3

About 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine (PubChem CID 134361969) has the molecular formula C23H18Cl2FN7O and a molecular weight of 498.35 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine
PubChem CID134361969
Molecular FormulaC23H18Cl2FN7O
Molecular Weight498.35 g/mol
Exact Mass497.09
IUPAC Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3n[nH]c(Cl)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C23H18Cl2FN7O/c1-12-28-20-14(22-29-23(25)31-30-22)10-13(32-6-8-34-9-7-32)11-18(20)33(12)17-4-5-27-21-15(24)2-3-16(26)19(17)21/h2-5,10-11H,6-9H2,1H3,(H,29,30,31)
InChIKeyXRJFZGJFLYJDDP-UHFFFAOYSA-N
XLogP4.95
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chloro-6-methylphenyl)-7-morpholinoimidazo[1,5-a]quinoxalin-4-amine
CID 21994598
N-(2-chloro-6-methylphenyl)-8-morpholinoimidazo[1,5-a]quinoxalin-4-amine
CID 21994914
N4-(2-chloro-6-methylphenyl)-N8-(2-morpholinoethyl)imidazo[1,5-a]quinoxaline-4,8-diamine
CID 44337161
N4-(2-chloro-6-methylphenyl)-N8-(3-morpholinopropyl)imidazo[1,5-a]quinoxaline-4,8-diamine
CID 44337267
US10214519, Example 111
CID 134371835
4-[6-(2-chloro-4-pyridinyl)-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
CID 134372827
3-chloro-4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
CID 134372862
8-chloro-4-[6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
CID 134372906
(2-Chloro-6-methyl-phenyl)-(6-morpholin-4-yl-imidazo[1,5-a]quinoxalin-4-yl)-amine
CID 44319420
6-chloro-3-(1H-indazol-5-yl)-N-methyl-N-(4-morpholin-4-ylcyclohexyl)imidazo[1,2-b]pyridazin-8-amine
CID 155547079
US10214519, Example 260
CID 134361737
US10214519, Example 370
CID 134361777

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine (CID 134361969) is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine is Cc1nc2c(-c3n[nH]c(Cl)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine?
The InChIKey is XRJFZGJFLYJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN7O/c1-12-28-20-14(22-29-23(25)31-30-22)10-13(32-6-8-34-9-7-32)11-18(20)33(12)17-4-5-27-21-15(24)2-3-16(26)19(17)21/h2-5,10-11H,6-9H2,1H3,(H,29,30,31).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine has a molecular weight of 498.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-chloro-1H-1,2,4-triazol-3-yl)-2-methylbenzimidazol-5-yl]morpholine is sourced from PubChem (CID 134361969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).