[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

C23H16FN5O — CID 22431463

IUPAC[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nc(NCc3ccc(F)cc3)c3nncn3c2c1
InChIInChI=1S/C23H16FN5O/c24-18-9-6-15(7-10-18)13-25-22-23-28-26-14-29(23)20-12-17(8-11-19(20)27-22)21(30)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,25,27)
InChIKeyQUKFISARYLUDAP-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.26
Rot. Bonds5

About [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone

[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 22431463) has the molecular formula C23H16FN5O and a molecular weight of 397.41 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID22431463
Molecular FormulaC23H16FN5O
Molecular Weight397.41 g/mol
Exact Mass397.13
IUPAC Name[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nc(NCc3ccc(F)cc3)c3nncn3c2c1
InChIInChI=1S/C23H16FN5O/c24-18-9-6-15(7-10-18)13-25-22-23-28-26-14-29(23)20-12-17(8-11-19(20)27-22)21(30)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,25,27)
InChIKeyQUKFISARYLUDAP-UHFFFAOYSA-N
XLogP4.26
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 22431463) is [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc2nc(NCc3ccc(F)cc3)c3nncn3c2c1.
What is the InChIKey of [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is QUKFISARYLUDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O/c24-18-9-6-15(7-10-18)13-25-22-23-28-26-14-29(23)20-12-17(8-11-19(20)27-22)21(30)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,25,27).
What are the key properties of [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 397.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 22431463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).