[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H15FN2O6 — CID 7861641

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN2O6/c19-12-6-2-1-5-11(12)17(23)21-20-16(22)10-26-18(24)15-9-25-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyPDHLONVPSQWAKM-OAHLLOKOSA-N
MW374.32 g/mol
LogP0.97
Rot. Bonds4

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7861641) has the molecular formula C18H15FN2O6 and a molecular weight of 374.32 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7861641
Molecular FormulaC18H15FN2O6
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H15FN2O6/c19-12-6-2-1-5-11(12)17(23)21-20-16(22)10-26-18(24)15-9-25-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyPDHLONVPSQWAKM-OAHLLOKOSA-N
XLogP0.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4876367
[2-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2431152

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7861641) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@H]1COc2ccccc2O1)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is PDHLONVPSQWAKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15FN2O6/c19-12-6-2-1-5-11(12)17(23)21-20-16(22)10-26-18(24)15-9-25-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2,(H,20,22)(H,21,23)/t15-/m1/s1.
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 374.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7861641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).