1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea

C21H22FN7O — CID 142745987

IUPAC1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
SMILESCc1nnc2c(NCCCCNC(=O)Nc3cccc(F)c3)nc3ccccc3n12
InChIInChI=1S/C21H22FN7O/c1-14-27-28-20-19(26-17-9-2-3-10-18(17)29(14)20)23-11-4-5-12-24-21(30)25-16-8-6-7-15(22)13-16/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,23,26)(H2,24,25,30)
InChIKeyNBVXMPAQYOBOBS-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.74
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea

1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea (PubChem CID 142745987) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
PubChem CID142745987
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
SMILESCc1nnc2c(NCCCCNC(=O)Nc3cccc(F)c3)nc3ccccc3n12
InChIInChI=1S/C21H22FN7O/c1-14-27-28-20-19(26-17-9-2-3-10-18(17)29(14)20)23-11-4-5-12-24-21(30)25-16-8-6-7-15(22)13-16/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,23,26)(H2,24,25,30)
InChIKeyNBVXMPAQYOBOBS-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-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea (CID 142745987) is 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea is Cc1nnc2c(NCCCCNC(=O)Nc3cccc(F)c3)nc3ccccc3n12.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
The InChIKey is NBVXMPAQYOBOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-14-27-28-20-19(26-17-9-2-3-10-18(17)29(14)20)23-11-4-5-12-24-21(30)25-16-8-6-7-15(22)13-16/h2-3,6-10,13H,4-5,11-12H2,1H3,(H,23,26)(H2,24,25,30).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
1-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea 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-(3-fluorophenyl)-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea is sourced from PubChem (CID 142745987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).