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

C26H21FN6O — CID 15989845

IUPAC[4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c3nncn3c2c1
InChIInChI=1S/C26H21FN6O/c27-20-7-9-21(10-8-20)31-12-14-32(15-13-31)25-26-30-28-17-33(26)23-16-19(6-11-22(23)29-25)24(34)18-4-2-1-3-5-18/h1-11,16-17H,12-15H2
InChIKeyDYLGAUDNEOKCCN-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.97
Rot. Bonds4

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

[4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (PubChem CID 15989845) has the molecular formula C26H21FN6O and a molecular weight of 452.49 g/mol. Its IUPAC name is [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
PubChem CID15989845
Molecular FormulaC26H21FN6O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name[4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c3nncn3c2c1
InChIInChI=1S/C26H21FN6O/c27-20-7-9-21(10-8-20)31-12-14-32(15-13-31)25-26-30-28-17-33(26)23-16-19(6-11-22(23)29-25)24(34)18-4-2-1-3-5-18/h1-11,16-17H,12-15H2
InChIKeyDYLGAUDNEOKCCN-UHFFFAOYSA-N
XLogP3.97
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The IUPAC name of [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone (CID 15989845) is [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c3nncn3c2c1.
What is the InChIKey of [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
The InChIKey is DYLGAUDNEOKCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O/c27-20-7-9-21(10-8-20)31-12-14-32(15-13-31)25-26-30-28-17-33(26)23-16-19(6-11-22(23)29-25)24(34)18-4-2-1-3-5-18/h1-11,16-17H,12-15H2.
What are the key properties of [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone?
[4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone has a molecular weight of 452.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-phenylmethanone is sourced from PubChem (CID 15989845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).