[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C20H19FN4O7 — CID 5092383

IUPAC[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O7/c21-15-4-1-13(2-5-15)19(27)23-22-18(26)12-32-20(28)14-3-6-16(17(11-14)25(29)30)24-7-9-31-10-8-24/h1-6,11H,7-10,12H2,(H,22,26)(H,23,27)
InChIKeyUTOFDIHJNIPMJJ-UHFFFAOYSA-N
MW446.39 g/mol
LogP1.19
Rot. Bonds6

About [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 5092383) has the molecular formula C20H19FN4O7 and a molecular weight of 446.39 g/mol. Its IUPAC name is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID5092383
Molecular FormulaC20H19FN4O7
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O7/c21-15-4-1-13(2-5-15)19(27)23-22-18(26)12-32-20(28)14-3-6-16(17(11-14)25(29)30)24-7-9-31-10-8-24/h1-6,11H,7-10,12H2,(H,22,26)(H,23,27)
InChIKeyUTOFDIHJNIPMJJ-UHFFFAOYSA-N
XLogP1.19
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23849526
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
N'-[2-(4-fluorophenyl)acetyl]-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 26656905
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
(4-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 5092383) is [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is UTOFDIHJNIPMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O7/c21-15-4-1-13(2-5-15)19(27)23-22-18(26)12-32-20(28)14-3-6-16(17(11-14)25(29)30)24-7-9-31-10-8-24/h1-6,11H,7-10,12H2,(H,22,26)(H,23,27).
What are the key properties of [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 446.39 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 5092383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).