[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C19H18N2O9 — CID 42088978

IUPAC[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C19H18N2O9/c1-10-6-17(23)30-11(2)18(10)19(24)29-9-16(22)20-12-7-14-15(8-13(12)21(25)26)28-5-3-4-27-14/h6-8H,3-5,9H2,1-2H3,(H,20,22)
InChIKeyARWRNGWPMMSSLC-UHFFFAOYSA-N
MW418.36 g/mol
LogP2.12
Rot. Bonds5

About [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 42088978) has the molecular formula C19H18N2O9 and a molecular weight of 418.36 g/mol. Its IUPAC name is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID42088978
Molecular FormulaC19H18N2O9
Molecular Weight418.36 g/mol
Exact Mass418.10
IUPAC Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C19H18N2O9/c1-10-6-17(23)30-11(2)18(10)19(24)29-9-16(22)20-12-7-14-15(8-13(12)21(25)26)28-5-3-4-27-14/h6-8H,3-5,9H2,1-2H3,(H,20,22)
InChIKeyARWRNGWPMMSSLC-UHFFFAOYSA-N
XLogP2.12
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.12
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'}

Analyze [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate 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-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] oxane-4-carboxylate
CID 36637647
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42321727
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 42038893
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46668667
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 18123459
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 41163272
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533769
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 41472484
methyl 4,5-dimethoxy-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]amino]benzoate
CID 25332958
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
trans-(1R,2R)-2-methyl-N-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropane-1-carboxamide
CID 95607747

Frequently Asked Questions

What is the IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 42088978) is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2.
What is the InChIKey of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is ARWRNGWPMMSSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O9/c1-10-6-17(23)30-11(2)18(10)19(24)29-9-16(22)20-12-7-14-15(8-13(12)21(25)26)28-5-3-4-27-14/h6-8H,3-5,9H2,1-2H3,(H,20,22).
What are the key properties of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 418.36 g/mol, XLogP of 2.12, 5 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] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 42088978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).