4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid

C16H16FN3O4 — CID 167901371

IUPAC4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
SMILESC#CCCC1(CCC(=O)Nc2cc(OC)c(C(=O)O)cc2F)N=N1
InChIInChI=1S/C16H16FN3O4/c1-3-4-6-16(19-20-16)7-5-14(21)18-12-9-13(24-2)10(15(22)23)8-11(12)17/h1,8-9H,4-7H2,2H3,(H,18,21)(H,22,23)
InChIKeyXGVQPVYRVFOODM-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.83
Rot. Bonds8

About 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid

4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid (PubChem CID 167901371) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
PubChem CID167901371
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
SMILESC#CCCC1(CCC(=O)Nc2cc(OC)c(C(=O)O)cc2F)N=N1
InChIInChI=1S/C16H16FN3O4/c1-3-4-6-16(19-20-16)7-5-14(21)18-12-9-13(24-2)10(15(22)23)8-11(12)17/h1,8-9H,4-7H2,2H3,(H,18,21)(H,22,23)
InChIKeyXGVQPVYRVFOODM-UHFFFAOYSA-N
XLogP2.83
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
CID 166430204
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
N-(5-bromo-2-methoxyphenyl)pent-4-ynamide
CID 106741399
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
CID 166423261
4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
CID 166430454
methyl 7-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-(methoxymethyl)indazole-3-carboxylate
CID 166423387
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 167808643
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid?
The IUPAC name of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid (CID 167901371) is 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid is C#CCCC1(CCC(=O)Nc2cc(OC)c(C(=O)O)cc2F)N=N1.
What is the InChIKey of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid?
The InChIKey is XGVQPVYRVFOODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-3-4-6-16(19-20-16)7-5-14(21)18-12-9-13(24-2)10(15(22)23)8-11(12)17/h1,8-9H,4-7H2,2H3,(H,18,21)(H,22,23).
What are the key properties of 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid?
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid has a molecular weight of 333.32 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 167901371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).