[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

C22H26FN3O5 — CID 4240419

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O5/c23-17-3-1-16(2-4-17)20(29)26-25-18(27)12-31-19(28)11-24-21(30)22-8-13-5-14(9-22)7-15(6-13)10-22/h1-4,13-15H,5-12H2,(H,24,30)(H,25,27)(H,26,29)
InChIKeyJLWMHPQESSLKLR-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.46
Rot. Bonds6

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 4240419) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID4240419
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O5/c23-17-3-1-16(2-4-17)20(29)26-25-18(27)12-31-19(28)11-24-21(30)22-8-13-5-14(9-22)7-15(6-13)10-22/h1-4,13-15H,5-12H2,(H,24,30)(H,25,27)(H,26,29)
InChIKeyJLWMHPQESSLKLR-UHFFFAOYSA-N
XLogP1.46
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate (CID 4240419) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is JLWMHPQESSLKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c23-17-3-1-16(2-4-17)20(29)26-25-18(27)12-31-19(28)11-24-21(30)22-8-13-5-14(9-22)7-15(6-13)10-22/h1-4,13-15H,5-12H2,(H,24,30)(H,25,27)(H,26,29).
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 431.46 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 4240419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).