[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

C21H24BrFN2O4 — CID 2107186

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1F
InChIInChI=1S/C21H24BrFN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(27)29-11-17(26)24-25-19(28)15-3-1-2-4-16(15)23/h1-4,13-14H,5-12H2,(H,24,26)(H,25,28)/t13-,14+,20?,21?
InChIKeyQNQDKGAKSVZXCR-ZXPDZVFASA-N
MW467.34 g/mol
LogP3.25
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 2107186) has the molecular formula C21H24BrFN2O4 and a molecular weight of 467.34 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
PubChem CID2107186
Molecular FormulaC21H24BrFN2O4
Molecular Weight467.34 g/mol
Exact Mass466.09
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
SMILESO=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1F
InChIInChI=1S/C21H24BrFN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(27)29-11-17(26)24-25-19(28)15-3-1-2-4-16(15)23/h1-4,13-14H,5-12H2,(H,24,26)(H,25,28)/t13-,14+,20?,21?
InChIKeyQNQDKGAKSVZXCR-ZXPDZVFASA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate (CID 2107186) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is QNQDKGAKSVZXCR-ZXPDZVFASA-N. The full InChI is InChI=1S/C21H24BrFN2O4/c22-21-8-13-5-14(9-21)7-20(6-13,12-21)10-18(27)29-11-17(26)24-25-19(28)15-3-1-2-4-16(15)23/h1-4,13-14H,5-12H2,(H,24,26)(H,25,28)/t13-,14+,20?,21?.
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 467.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 2107186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).