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

C24H21ClFN7O — CID 134371755

IUPAC4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(Cl)c12
InChIInChI=1S/C24H21ClFN7O/c1-2-20-30-22-15(24-28-13-29-31-24)11-14(32-7-9-34-10-8-32)12-19(22)33(20)18-5-6-27-23-17(26)4-3-16(25)21(18)23/h3-6,11-13H,2,7-10H2,1H3,(H,28,29,31)
InChIKeyAPCQRAADCBZESW-UHFFFAOYSA-N
MW477.93 g/mol
LogP4.55
Rot. Bonds4

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

4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371755) has the molecular formula C24H21ClFN7O and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371755
Molecular FormulaC24H21ClFN7O
Molecular Weight477.93 g/mol
Exact Mass477.15
IUPAC Name4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(Cl)c12
InChIInChI=1S/C24H21ClFN7O/c1-2-20-30-22-15(24-28-13-29-31-24)11-14(32-7-9-34-10-8-32)12-19(22)33(20)18-5-6-27-23-17(26)4-3-16(25)21(18)23/h3-6,11-13H,2,7-10H2,1H3,(H,28,29,31)
InChIKeyAPCQRAADCBZESW-UHFFFAOYSA-N
XLogP4.55
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371755) is 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is CCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(Cl)c12.
What is the InChIKey of 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is APCQRAADCBZESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O/c1-2-20-30-22-15(24-28-13-29-31-24)11-14(32-7-9-34-10-8-32)12-19(22)33(20)18-5-6-27-23-17(26)4-3-16(25)21(18)23/h3-6,11-13H,2,7-10H2,1H3,(H,28,29,31).
What are the key properties of 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 477.93 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).