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

C24H21F2N7O — CID 134371773

IUPAC4-[3-(5,8-difluoroquinolin-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(F)ccc(F)c23)n[nH]1
InChIInChI=1S/C24H21F2N7O/c1-13-28-24(31-30-13)16-11-15(32-7-9-34-10-8-32)12-20-22(16)29-14(2)33(20)19-5-6-27-23-18(26)4-3-17(25)21(19)23/h3-6,11-12H,7-10H2,1-2H3,(H,28,30,31)
InChIKeyWWYWJKIVHBOJGF-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.09
Rot. Bonds3

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

4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371773) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
PubChem CID134371773
Molecular FormulaC24H21F2N7O
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name4-[3-(5,8-difluoroquinolin-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(F)ccc(F)c23)n[nH]1
InChIInChI=1S/C24H21F2N7O/c1-13-28-24(31-30-13)16-11-15(32-7-9-34-10-8-32)12-20-22(16)29-14(2)33(20)19-5-6-27-23-18(26)4-3-17(25)21(19)23/h3-6,11-12H,7-10H2,1-2H3,(H,28,30,31)
InChIKeyWWYWJKIVHBOJGF-UHFFFAOYSA-N
XLogP4.09
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (CID 134371773) is 4-[3-(5,8-difluoroquinolin-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-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(5,8-difluoroquinolin-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(F)ccc(F)c23)n[nH]1.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The InChIKey is WWYWJKIVHBOJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-13-28-24(31-30-13)16-11-15(32-7-9-34-10-8-32)12-20-22(16)29-14(2)33(20)19-5-6-27-23-18(26)4-3-17(25)21(19)23/h3-6,11-12H,7-10H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine has a molecular weight of 461.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).