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

C19H23N3O8 — CID 41163272

IUPAC[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C19H23N3O8/c23-17(12-30-19(25)11-21-6-3-1-2-5-18(21)24)20-13-9-15-16(10-14(13)22(26)27)29-8-4-7-28-15/h9-10H,1-8,11-12H2,(H,20,23)
InChIKeyVVIGADNITUWKGO-UHFFFAOYSA-N
MW421.41 g/mol
LogP1.64
Rot. Bonds6

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

[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 41163272) has the molecular formula C19H23N3O8 and a molecular weight of 421.41 g/mol. Its IUPAC name is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID41163272
Molecular FormulaC19H23N3O8
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
SMILESO=C(COC(=O)CN1CCCCCC1=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2
InChIInChI=1S/C19H23N3O8/c23-17(12-30-19(25)11-21-6-3-1-2-5-18(21)24)20-13-9-15-16(10-14(13)22(26)27)29-8-4-7-28-15/h9-10H,1-8,11-12H2,(H,20,23)
InChIKeyVVIGADNITUWKGO-UHFFFAOYSA-N
XLogP1.64
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
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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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-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate (CID 41163272) is [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate is O=C(COC(=O)CN1CCCCCC1=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-(2-oxoazepan-1-yl)acetate?
The InChIKey is VVIGADNITUWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O8/c23-17(12-30-19(25)11-21-6-3-1-2-5-18(21)24)20-13-9-15-16(10-14(13)22(26)27)29-8-4-7-28-15/h9-10H,1-8,11-12H2,(H,20,23).
What are the key properties of [2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate?
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 421.41 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 41163272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).