N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H20N2O7 — CID 55579404

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O7/c1-12(13-3-4-16-17(9-13)27-6-2-5-26-16)21-20(23)14-10-18-19(29-8-7-28-18)11-15(14)22(24)25/h3-4,9-12H,2,5-8H2,1H3,(H,21,23)
InChIKeyPLTFHHRUPPVFQB-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.02
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55579404) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55579404
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N2O7/c1-12(13-3-4-16-17(9-13)27-6-2-5-26-16)21-20(23)14-10-18-19(29-8-7-28-18)11-15(14)22(24)25/h3-4,9-12H,2,5-8H2,1H3,(H,21,23)
InChIKeyPLTFHHRUPPVFQB-UHFFFAOYSA-N
XLogP3.02
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.02
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'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 51177620
N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18116893
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
CID 55579513
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 55387773
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-nitrobenzamide
CID 9257723
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 39966308
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
CID 97141168
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 41415174

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55579404) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is PLTFHHRUPPVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-12(13-3-4-16-17(9-13)27-6-2-5-26-16)21-20(23)14-10-18-19(29-8-7-28-18)11-15(14)22(24)25/h3-4,9-12H,2,5-8H2,1H3,(H,21,23).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55579404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).