N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide

C23H25FN6O3 — CID 142745974

IUPACN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide
SMILESCOc1cc2nc(NCCCCNC(=O)c3ccc(F)cc3)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C23H25FN6O3/c1-14-28-29-22-21(27-17-12-19(32-2)20(33-3)13-18(17)30(14)22)25-10-4-5-11-26-23(31)15-6-8-16(24)9-7-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,31)
InChIKeyJPFJMKFJQIHLJO-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.36
Rot. Bonds9

About N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide

N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide (PubChem CID 142745974) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide
PubChem CID142745974
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide
SMILESCOc1cc2nc(NCCCCNC(=O)c3ccc(F)cc3)c3nnc(C)n3c2cc1OC
InChIInChI=1S/C23H25FN6O3/c1-14-28-29-22-21(27-17-12-19(32-2)20(33-3)13-18(17)30(14)22)25-10-4-5-11-26-23(31)15-6-8-16(24)9-7-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,31)
InChIKeyJPFJMKFJQIHLJO-UHFFFAOYSA-N
XLogP3.36
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide (CID 142745974) is N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide is COc1cc2nc(NCCCCNC(=O)c3ccc(F)cc3)c3nnc(C)n3c2cc1OC.
What is the InChIKey of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide?
The InChIKey is JPFJMKFJQIHLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-14-28-29-22-21(27-17-12-19(32-2)20(33-3)13-18(17)30(14)22)25-10-4-5-11-26-23(31)15-6-8-16(24)9-7-15/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,25,27)(H,26,31).
What are the key properties of N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide?
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide has a molecular weight of 452.49 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-4-fluorobenzamide is sourced from PubChem (CID 142745974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).