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

C23H19F2N7O — CID 134371746

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)n[nH]1
InChIInChI=1S/C23H19F2N7O/c1-13-28-23(30-29-13)15-10-14(31-6-8-33-9-7-31)11-19-21(15)27-12-32(19)18-4-5-26-22-17(25)3-2-16(24)20(18)22/h2-5,10-12H,6-9H2,1H3,(H,28,29,30)
InChIKeyURCWGYLBBKXCAX-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.78
Rot. Bonds3

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

4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371746) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
PubChem CID134371746
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)n[nH]1
InChIInChI=1S/C23H19F2N7O/c1-13-28-23(30-29-13)15-10-14(31-6-8-33-9-7-31)11-19-21(15)27-12-32(19)18-4-5-26-22-17(25)3-2-16(24)20(18)22/h2-5,10-12H,6-9H2,1H3,(H,28,29,30)
InChIKeyURCWGYLBBKXCAX-UHFFFAOYSA-N
XLogP3.78
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.78
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)-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)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (CID 134371746) is 4-[3-(5,8-difluoroquinolin-4-yl)-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)-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)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is Cc1nc(-c2cc(N3CCOCC3)cc3c2ncn3-c2ccnc3c(F)ccc(F)c23)n[nH]1.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The InChIKey is URCWGYLBBKXCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-13-28-23(30-29-13)15-10-14(31-6-8-33-9-7-31)11-19-21(15)27-12-32(19)18-4-5-26-22-17(25)3-2-16(24)20(18)22/h2-5,10-12H,6-9H2,1H3,(H,28,29,30).
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
4-[3-(5,8-difluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine has a molecular weight of 447.45 g/mol, XLogP of 3.78, 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)-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).