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

C26H26FN7O — CID 134371778

IUPAC4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3n[nH]c(C)n3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)ccc12
InChIInChI=1S/C26H26FN7O/c1-3-4-24-30-25-20(26-29-16(2)31-32-26)14-18(33-9-11-35-12-10-33)15-23(25)34(24)22-7-8-28-21-13-17(27)5-6-19(21)22/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,29,31,32)
InChIKeyXIFNOUACVVVZOL-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.60
Rot. Bonds5

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

4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine (PubChem CID 134371778) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine
PubChem CID134371778
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3n[nH]c(C)n3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)ccc12
InChIInChI=1S/C26H26FN7O/c1-3-4-24-30-25-20(26-29-16(2)31-32-26)14-18(33-9-11-35-12-10-33)15-23(25)34(24)22-7-8-28-21-13-17(27)5-6-19(21)22/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,29,31,32)
InChIKeyXIFNOUACVVVZOL-UHFFFAOYSA-N
XLogP4.60
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
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-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine (CID 134371778) is 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine is CCCc1nc2c(-c3n[nH]c(C)n3)cc(N3CCOCC3)cc2n1-c1ccnc2cc(F)ccc12.
What is the InChIKey of 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
The InChIKey is XIFNOUACVVVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-3-4-24-30-25-20(26-29-16(2)31-32-26)14-18(33-9-11-35-12-10-33)15-23(25)34(24)22-7-8-28-21-13-17(27)5-6-19(21)22/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,29,31,32).
What are the key properties of 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine has a molecular weight of 471.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).