[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C18H18FN3O7 — CID 4026704

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O7/c19-10-5-6-13(14(7-10)22(27)28)20-15(23)9-29-16(24)8-21-17(25)11-3-1-2-4-12(11)18(21)26/h5-7,11-12H,1-4,8-9H2,(H,20,23)
InChIKeyQPDUCNMPHBSICW-UHFFFAOYSA-N
MW407.35 g/mol
LogP1.39
Rot. Bonds6

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4026704) has the molecular formula C18H18FN3O7 and a molecular weight of 407.35 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4026704
Molecular FormulaC18H18FN3O7
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN3O7/c19-10-5-6-13(14(7-10)22(27)28)20-15(23)9-29-16(24)8-21-17(25)11-3-1-2-4-12(11)18(21)26/h5-7,11-12H,1-4,8-9H2,(H,20,23)
InChIKeyQPDUCNMPHBSICW-UHFFFAOYSA-N
XLogP1.39
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 4239986
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2423184
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635413
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 25412159
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906885
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940037
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2499843
[2-(2-cyanoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2429440
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321772
2-[cycloheptyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 16961109

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4026704) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is QPDUCNMPHBSICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O7/c19-10-5-6-13(14(7-10)22(27)28)20-15(23)9-29-16(24)8-21-17(25)11-3-1-2-4-12(11)18(21)26/h5-7,11-12H,1-4,8-9H2,(H,20,23).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 407.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4026704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).