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

C25H23F2N7O — CID 134371751

IUPAC4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H23F2N7O/c1-2-3-21-31-23-16(25-29-14-30-32-25)12-15(33-8-10-35-11-9-33)13-20(23)34(21)19-6-7-28-24-18(27)5-4-17(26)22(19)24/h4-7,12-14H,2-3,8-11H2,1H3,(H,29,30,32)
InChIKeyKKJHWHICQWGKSS-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.43
Rot. Bonds5

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

4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371751) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371751
Molecular FormulaC25H23F2N7O
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCCCc1nc2c(-c3ncn[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H23F2N7O/c1-2-3-21-31-23-16(25-29-14-30-32-25)12-15(33-8-10-35-11-9-33)13-20(23)34(21)19-6-7-28-24-18(27)5-4-17(26)22(19)24/h4-7,12-14H,2-3,8-11H2,1H3,(H,29,30,32)
InChIKeyKKJHWHICQWGKSS-UHFFFAOYSA-N
XLogP4.43
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371751) is 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(5,8-difluoroquinolin-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(F)ccc(F)c12.
What is the InChIKey of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is KKJHWHICQWGKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-2-3-21-31-23-16(25-29-14-30-32-25)12-15(33-8-10-35-11-9-33)13-20(23)34(21)19-6-7-28-24-18(27)5-4-17(26)22(19)24/h4-7,12-14H,2-3,8-11H2,1H3,(H,29,30,32).
What are the key properties of 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 475.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,8-difluoroquinolin-4-yl)-2-propyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).