[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

C22H19N3O9 — CID 46668667

IUPAC[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O9/c1-12(24-20(27)13-5-2-3-6-14(13)21(24)28)22(29)34-11-19(26)23-15-9-17-18(10-16(15)25(30)31)33-8-4-7-32-17/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,23,26)
InChIKeyLAYXFVKWXHXQEK-UHFFFAOYSA-N
MW469.41 g/mol
LogP1.92
Rot. Bonds6

About [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46668667) has the molecular formula C22H19N3O9 and a molecular weight of 469.41 g/mol. Its IUPAC name is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46668667
Molecular FormulaC22H19N3O9
Molecular Weight469.41 g/mol
Exact Mass469.11
IUPAC Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O9/c1-12(24-20(27)13-5-2-3-6-14(13)21(24)28)22(29)34-11-19(26)23-15-9-17-18(10-16(15)25(30)31)33-8-4-7-32-17/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,23,26)
InChIKeyLAYXFVKWXHXQEK-UHFFFAOYSA-N
XLogP1.92
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate 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-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 55927377
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46788945
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038893
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 41163272
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596801
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42321727
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518

Frequently Asked Questions

What is the IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 46668667) is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is LAYXFVKWXHXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O9/c1-12(24-20(27)13-5-2-3-6-14(13)21(24)28)22(29)34-11-19(26)23-15-9-17-18(10-16(15)25(30)31)33-8-4-7-32-17/h2-3,5-6,9-10,12H,4,7-8,11H2,1H3,(H,23,26).
What are the key properties of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 469.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46668667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).