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

C24H21ClFN7O — CID 134371758

IUPAC4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)c(F)ccc23)n[nH]1
InChIInChI=1S/C24H21ClFN7O/c1-13-28-24(31-30-13)17-11-15(32-7-9-34-10-8-32)12-20-22(17)29-14(2)33(20)19-5-6-27-23-16(19)3-4-18(26)21(23)25/h3-6,11-12H,7-10H2,1-2H3,(H,28,30,31)
InChIKeyJCCYZMUHNVCTEL-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.60
Rot. Bonds3

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

4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371758) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
PubChem CID134371758
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)c(F)ccc23)n[nH]1
InChIInChI=1S/C24H21ClFN7O/c1-13-28-24(31-30-13)17-11-15(32-7-9-34-10-8-32)12-20-22(17)29-14(2)33(20)19-5-6-27-23-16(19)3-4-18(26)21(23)25/h3-6,11-12H,7-10H2,1-2H3,(H,28,30,31)
InChIKeyJCCYZMUHNVCTEL-UHFFFAOYSA-N
XLogP4.60
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (CID 134371758) is 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is Cc1nc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)c(F)ccc23)n[nH]1.
What is the InChIKey of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The InChIKey is JCCYZMUHNVCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-13-28-24(31-30-13)17-11-15(32-7-9-34-10-8-32)12-20-22(17)29-14(2)33(20)19-5-6-27-23-16(19)3-4-18(26)21(23)25/h3-6,11-12H,7-10H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine has a molecular weight of 477.93 g/mol, XLogP of 4.60, 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-7-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).