4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

C25H23ClFN7O — CID 134371749

IUPAC4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cc(F)cc12
InChIInChI=1S/C25H23ClFN7O/c1-2-3-22-31-24-18(25-29-14-30-32-25)12-16(33-6-8-35-9-7-33)13-21(24)34(22)20-4-5-28-23-17(20)10-15(27)11-19(23)26/h4-5,10-14H,2-3,6-9H2,1H3,(H,29,30,32)
InChIKeyNECPEWJSCMNKLV-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.94
Rot. Bonds5

About 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371749) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371749
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cc(F)cc12
InChIInChI=1S/C25H23ClFN7O/c1-2-3-22-31-24-18(25-29-14-30-32-25)12-16(33-6-8-35-9-7-33)13-21(24)34(22)20-4-5-28-23-17(20)10-15(27)11-19(23)26/h4-5,10-14H,2-3,6-9H2,1H3,(H,29,30,32)
InChIKeyNECPEWJSCMNKLV-UHFFFAOYSA-N
XLogP4.94
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.94
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-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371749) is 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is CCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cc(F)cc12.
What is the InChIKey of 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is NECPEWJSCMNKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-2-3-22-31-24-18(25-29-14-30-32-25)12-16(33-6-8-35-9-7-33)13-21(24)34(22)20-4-5-28-23-17(20)10-15(27)11-19(23)26/h4-5,10-14H,2-3,6-9H2,1H3,(H,29,30,32).
What are the key properties of 4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 491.96 g/mol, XLogP of 4.94, 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-6-fluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).