[2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate

C27H29FN2O5 — CID 98677276

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)NNC(=O)c5ccccc5)(C4)C2)C3)c(F)c1
InChIInChI=1S/C27H29FN2O5/c1-34-20-7-8-21(22(28)10-20)26-11-17-9-18(12-26)14-27(13-17,16-26)25(33)35-15-23(31)29-30-24(32)19-5-3-2-4-6-19/h2-8,10,17-18H,9,11-16H2,1H3,(H,29,31)(H,30,32)/t17-,18-,26?,27?/m1/s1
InChIKeyDOQIBMLRVHTLQI-HVRNZWLGSA-N
MW480.54 g/mol
LogP3.68
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate (PubChem CID 98677276) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate
PubChem CID98677276
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)NNC(=O)c5ccccc5)(C4)C2)C3)c(F)c1
InChIInChI=1S/C27H29FN2O5/c1-34-20-7-8-21(22(28)10-20)26-11-17-9-18(12-26)14-27(13-17,16-26)25(33)35-15-23(31)29-30-24(32)19-5-3-2-4-6-19/h2-8,10,17-18H,9,11-16H2,1H3,(H,29,31)(H,30,32)/t17-,18-,26?,27?/m1/s1
InChIKeyDOQIBMLRVHTLQI-HVRNZWLGSA-N
XLogP3.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate (CID 98677276) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate is COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)NNC(=O)c5ccccc5)(C4)C2)C3)c(F)c1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
The InChIKey is DOQIBMLRVHTLQI-HVRNZWLGSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-34-20-7-8-21(22(28)10-20)26-11-17-9-18(12-26)14-27(13-17,16-26)25(33)35-15-23(31)29-30-24(32)19-5-3-2-4-6-19/h2-8,10,17-18H,9,11-16H2,1H3,(H,29,31)(H,30,32)/t17-,18-,26?,27?/m1/s1.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (5R,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98677276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).