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

C22H17ClFN7O — CID 134371782

IUPAC4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc2c(-n3cnc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc2c1Cl
InChIInChI=1S/C22H17ClFN7O/c23-19-16(24)2-1-14-17(3-4-25-21(14)19)31-12-27-20-15(22-26-11-28-29-22)9-13(10-18(20)31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2,(H,26,28,29)
InChIKeyKXXDBVMOINMCMJ-UHFFFAOYSA-N
MW449.88 g/mol
LogP3.99
Rot. Bonds3

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

4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371782) has the molecular formula C22H17ClFN7O and a molecular weight of 449.88 g/mol. Its IUPAC name is 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371782
Molecular FormulaC22H17ClFN7O
Molecular Weight449.88 g/mol
Exact Mass449.12
IUPAC Name4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc2c(-n3cnc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc2c1Cl
InChIInChI=1S/C22H17ClFN7O/c23-19-16(24)2-1-14-17(3-4-25-21(14)19)31-12-27-20-15(22-26-11-28-29-22)9-13(10-18(20)31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2,(H,26,28,29)
InChIKeyKXXDBVMOINMCMJ-UHFFFAOYSA-N
XLogP3.99
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 53.99
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-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371782) is 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Fc1ccc2c(-n3cnc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc2c1Cl.
What is the InChIKey of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is KXXDBVMOINMCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O/c23-19-16(24)2-1-14-17(3-4-25-21(14)19)31-12-27-20-15(22-26-11-28-29-22)9-13(10-18(20)31)30-5-7-32-8-6-30/h1-4,9-12H,5-8H2,(H,26,28,29).
What are the key properties of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 449.88 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).