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

C26H25ClFN7O — CID 134371739

IUPAC4-[3-(8-chloro-5-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-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C26H25ClFN7O/c1-3-4-22-31-24-17(26-30-15(2)32-33-26)13-16(34-9-11-36-12-10-34)14-21(24)35(22)20-7-8-29-25-18(27)5-6-19(28)23(20)25/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,30,32,33)
InChIKeyDWDIRIXZKXFLRH-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.25
Rot. Bonds5

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

4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine (PubChem CID 134371739) has the molecular formula C26H25ClFN7O and a molecular weight of 505.99 g/mol. Its IUPAC name is 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine
PubChem CID134371739
Molecular FormulaC26H25ClFN7O
Molecular Weight505.99 g/mol
Exact Mass505.18
IUPAC Name4-[3-(8-chloro-5-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-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C26H25ClFN7O/c1-3-4-22-31-24-17(26-30-15(2)32-33-26)13-16(34-9-11-36-12-10-34)14-21(24)35(22)20-7-8-29-25-18(27)5-6-19(28)23(20)25/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,30,32,33)
InChIKeyDWDIRIXZKXFLRH-UHFFFAOYSA-N
XLogP5.25
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.25
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-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine (CID 134371739) is 4-[3-(8-chloro-5-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-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-5-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-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
The InChIKey is DWDIRIXZKXFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN7O/c1-3-4-22-31-24-17(26-30-15(2)32-33-26)13-16(34-9-11-36-12-10-34)14-21(24)35(22)20-7-8-29-25-18(27)5-6-19(28)23(20)25/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,30,32,33).
What are the key properties of 4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine?
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine has a molecular weight of 505.99 g/mol, XLogP of 5.25, 5 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-methyl-1H-1,2,4-triazol-3-yl)-2-propylbenzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).