N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide

C18H23FN6O — CID 135276368

IUPACN-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide
SMILESCc1nnc2c(NCCCCNC(=O)C(C)C)nc3ccc(F)cc3n12
InChIInChI=1S/C18H23FN6O/c1-11(2)18(26)21-9-5-4-8-20-16-17-24-23-12(3)25(17)15-10-13(19)6-7-14(15)22-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,22)(H,21,26)
InChIKeyOVFAMIYTFSRAAA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.69
Rot. Bonds7

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

N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide (PubChem CID 135276368) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide
PubChem CID135276368
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC NameN-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide
SMILESCc1nnc2c(NCCCCNC(=O)C(C)C)nc3ccc(F)cc3n12
InChIInChI=1S/C18H23FN6O/c1-11(2)18(26)21-9-5-4-8-20-16-17-24-23-12(3)25(17)15-10-13(19)6-7-14(15)22-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,22)(H,21,26)
InChIKeyOVFAMIYTFSRAAA-UHFFFAOYSA-N
XLogP2.69
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide (CID 135276368) is N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide is Cc1nnc2c(NCCCCNC(=O)C(C)C)nc3ccc(F)cc3n12.
What is the InChIKey of N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide?
The InChIKey is OVFAMIYTFSRAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O/c1-11(2)18(26)21-9-5-4-8-20-16-17-24-23-12(3)25(17)15-10-13(19)6-7-14(15)22-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,22)(H,21,26).
What are the key properties of N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide?
N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide has a molecular weight of 358.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-methylpropanamide is sourced from PubChem (CID 135276368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).