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

C21H22FN7O — CID 142746174

IUPAC1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
SMILESCc1nnc2c(NCCCCNC(=O)Nc3ccccc3)nc3ccc(F)cc3n12
InChIInChI=1S/C21H22FN7O/c1-14-27-28-20-19(26-17-10-9-15(22)13-18(17)29(14)20)23-11-5-6-12-24-21(30)25-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,23,26)(H2,24,25,30)
InChIKeyVRGONNWNQKAZDP-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.74
Rot. Bonds7

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

1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea (PubChem CID 142746174) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
PubChem CID142746174
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
SMILESCc1nnc2c(NCCCCNC(=O)Nc3ccccc3)nc3ccc(F)cc3n12
InChIInChI=1S/C21H22FN7O/c1-14-27-28-20-19(26-17-10-9-15(22)13-18(17)29(14)20)23-11-5-6-12-24-21(30)25-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,23,26)(H2,24,25,30)
InChIKeyVRGONNWNQKAZDP-UHFFFAOYSA-N
XLogP3.74
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
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 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea?
The IUPAC name of 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea (CID 142746174) is 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea is Cc1nnc2c(NCCCCNC(=O)Nc3ccccc3)nc3ccc(F)cc3n12.
What is the InChIKey of 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea?
The InChIKey is VRGONNWNQKAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-14-27-28-20-19(26-17-10-9-15(22)13-18(17)29(14)20)23-11-5-6-12-24-21(30)25-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,23,26)(H2,24,25,30).
What are the key properties of 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea?
1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea has a molecular weight of 407.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea is sourced from PubChem (CID 142746174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).