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

C23H19ClFN7O — CID 134371853

IUPAC4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(Cl)c12
InChIInChI=1S/C23H19ClFN7O/c1-13-29-21-15(23-27-12-28-30-23)10-14(31-6-8-33-9-7-31)11-19(21)32(13)18-4-5-26-22-17(25)3-2-16(24)20(18)22/h2-5,10-12H,6-9H2,1H3,(H,27,28,30)
InChIKeyQSKWIDOLXTURLB-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.30
Rot. Bonds3

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

4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371853) has the molecular formula C23H19ClFN7O and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371853
Molecular FormulaC23H19ClFN7O
Molecular Weight463.90 g/mol
Exact Mass463.13
IUPAC Name4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(Cl)c12
InChIInChI=1S/C23H19ClFN7O/c1-13-29-21-15(23-27-12-28-30-23)10-14(31-6-8-33-9-7-31)11-19(21)32(13)18-4-5-26-22-17(25)3-2-16(24)20(18)22/h2-5,10-12H,6-9H2,1H3,(H,27,28,30)
InChIKeyQSKWIDOLXTURLB-UHFFFAOYSA-N
XLogP4.30
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.30
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-methyl-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-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371853) is 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-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-methyl-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-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Cc1nc2c(-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-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is QSKWIDOLXTURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O/c1-13-29-21-15(23-27-12-28-30-23)10-14(31-6-8-33-9-7-31)11-19(21)32(13)18-4-5-26-22-17(25)3-2-16(24)20(18)22/h2-5,10-12H,6-9H2,1H3,(H,27,28,30).
What are the key properties of 4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(5-chloro-8-fluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 463.90 g/mol, XLogP of 4.30, 3 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-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).