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

C25H21ClFN7O — CID 134371747

IUPAC4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc2c(-n3c(C4CC4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc2c1Cl
InChIInChI=1S/C25H21ClFN7O/c26-21-18(27)4-3-16-19(5-6-28-23(16)21)34-20-12-15(33-7-9-35-10-8-33)11-17(24-29-13-30-32-24)22(20)31-25(34)14-1-2-14/h3-6,11-14H,1-2,7-10H2,(H,29,30,32)
InChIKeyZDIMOLMXBGNIMB-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.87
Rot. Bonds4

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

4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371747) has the molecular formula C25H21ClFN7O and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371747
Molecular FormulaC25H21ClFN7O
Molecular Weight489.94 g/mol
Exact Mass489.15
IUPAC Name4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESFc1ccc2c(-n3c(C4CC4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc2c1Cl
InChIInChI=1S/C25H21ClFN7O/c26-21-18(27)4-3-16-19(5-6-28-23(16)21)34-20-12-15(33-7-9-35-10-8-33)11-17(24-29-13-30-32-24)22(20)31-25(34)14-1-2-14/h3-6,11-14H,1-2,7-10H2,(H,29,30,32)
InChIKeyZDIMOLMXBGNIMB-UHFFFAOYSA-N
XLogP4.87
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.87
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)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371747) is 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-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)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Fc1ccc2c(-n3c(C4CC4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc2c1Cl.
What is the InChIKey of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is ZDIMOLMXBGNIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O/c26-21-18(27)4-3-16-19(5-6-28-23(16)21)34-20-12-15(33-7-9-35-10-8-33)11-17(24-29-13-30-32-24)22(20)31-25(34)14-1-2-14/h3-6,11-14H,1-2,7-10H2,(H,29,30,32).
What are the key properties of 4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloro-7-fluoroquinolin-4-yl)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 489.94 g/mol, XLogP of 4.87, 4 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)-2-cyclopropyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).