3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C21H17FN4O2 — CID 4880800

IUPAC3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H17FN4O2/c1-13-11-16(14(2)26(13)19-10-6-4-8-17(19)22)20(27)12-25-21(28)15-7-3-5-9-18(15)23-24-25/h3-11H,12H2,1-2H3
InChIKeyUFSWKQCNHDGLQL-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.22
Rot. Bonds4

About 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 4880800) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID4880800
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1F
InChIInChI=1S/C21H17FN4O2/c1-13-11-16(14(2)26(13)19-10-6-4-8-17(19)22)20(27)12-25-21(28)15-7-3-5-9-18(15)23-24-25/h3-11H,12H2,1-2H3
InChIKeyUFSWKQCNHDGLQL-UHFFFAOYSA-N
XLogP3.22
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 4880800) is 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1-c1ccccc1F.
What is the InChIKey of 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UFSWKQCNHDGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-13-11-16(14(2)26(13)19-10-6-4-8-17(19)22)20(27)12-25-21(28)15-7-3-5-9-18(15)23-24-25/h3-11H,12H2,1-2H3.
What are the key properties of 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 376.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 4880800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).