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

C19H25FN6O — CID 142745945

IUPACN-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide
SMILESCc1nnc2c(NCCCCNC(=O)C(C)(C)C)nc3ccc(F)cc3n12
InChIInChI=1S/C19H25FN6O/c1-12-24-25-17-16(21-9-5-6-10-22-18(27)19(2,3)4)23-14-8-7-13(20)11-15(14)26(12)17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,23)(H,22,27)
InChIKeyNFBXMOLHPHYJOT-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.08
Rot. Bonds6

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

N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide (PubChem CID 142745945) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide
PubChem CID142745945
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC NameN-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide
SMILESCc1nnc2c(NCCCCNC(=O)C(C)(C)C)nc3ccc(F)cc3n12
InChIInChI=1S/C19H25FN6O/c1-12-24-25-17-16(21-9-5-6-10-22-18(27)19(2,3)4)23-14-8-7-13(20)11-15(14)26(12)17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,23)(H,22,27)
InChIKeyNFBXMOLHPHYJOT-UHFFFAOYSA-N
XLogP3.08
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.08
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide (CID 142745945) is N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide is Cc1nnc2c(NCCCCNC(=O)C(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]-2,2-dimethylpropanamide?
The InChIKey is NFBXMOLHPHYJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-12-24-25-17-16(21-9-5-6-10-22-18(27)19(2,3)4)23-14-8-7-13(20)11-15(14)26(12)17/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,23)(H,22,27).
What are the key properties of N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide?
N-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2,2-dimethylpropanamide has a molecular weight of 372.45 g/mol, XLogP of 3.08, 6 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 142745945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).