2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid

C25H26FN3O6 — CID 118425965

IUPAC2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid
SMILESO=C(CC(CCn1nnc2ccc(F)cc2c1=O)C(=O)O)c1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C25H26FN3O6/c26-19-3-6-22-21(14-19)24(31)29(28-27-22)10-7-18(25(32)33)13-23(30)17-1-4-20(5-2-17)35-15-16-8-11-34-12-9-16/h1-6,14,16,18H,7-13,15H2,(H,32,33)
InChIKeyAOGBICBUKBXJSZ-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.10
Rot. Bonds10

About 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid

2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid (PubChem CID 118425965) has the molecular formula C25H26FN3O6 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid
PubChem CID118425965
Molecular FormulaC25H26FN3O6
Molecular Weight483.50 g/mol
Exact Mass483.18
IUPAC Name2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid
SMILESO=C(CC(CCn1nnc2ccc(F)cc2c1=O)C(=O)O)c1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C25H26FN3O6/c26-19-3-6-22-21(14-19)24(31)29(28-27-22)10-7-18(25(32)33)13-23(30)17-1-4-20(5-2-17)35-15-16-8-11-34-12-9-16/h1-6,14,16,18H,7-13,15H2,(H,32,33)
InChIKeyAOGBICBUKBXJSZ-UHFFFAOYSA-N
XLogP3.10
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[2-(oxan-4-yl)ethoxy]-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118586055
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
CID 123583418
ditert-butyl 2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-[2-[4-(oxan-4-ylmethoxy)phenyl]-2-oxoethyl]propanedioate
CID 118425918
4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585916
2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123958195
2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 126482078
4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585846
2-[2-[4-[4-(cyclohexylmethoxy)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 139887948
ditert-butyl 2-[2-[4-[(4-fluorooxan-4-yl)methoxy]phenyl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate
CID 118425911
ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate
CID 118429159
2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid
CID 129072099
2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 140768479

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid (CID 118425965) is 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid is O=C(CC(CCn1nnc2ccc(F)cc2c1=O)C(=O)O)c1ccc(OCC2CCOCC2)cc1.
What is the InChIKey of 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid?
The InChIKey is AOGBICBUKBXJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6/c26-19-3-6-22-21(14-19)24(31)29(28-27-22)10-7-18(25(32)33)13-23(30)17-1-4-20(5-2-17)35-15-16-8-11-34-12-9-16/h1-6,14,16,18H,7-13,15H2,(H,32,33).
What are the key properties of 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid?
2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid has a molecular weight of 483.50 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-[4-(oxan-4-ylmethoxy)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 118425965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).