diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate

C21H21NO7 — CID 101153686

IUPACdiethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate
SMILESCCOC(=O)C12CC3c4ccccc4C(=O)N4CCC(C(=O)OCC)(C1=O)C34O2
InChIInChI=1S/C21H21NO7/c1-3-27-17(25)19-9-10-22-15(23)13-8-6-5-7-12(13)14-11-20(16(19)24,18(26)28-4-2)29-21(14,19)22/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyBXYFPLBNIVWGFG-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.18
Rot. Bonds4

About diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate

diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate (PubChem CID 101153686) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate.

Molecular Properties

Compound Namediethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate
PubChem CID101153686
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namediethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate
SMILESCCOC(=O)C12CC3c4ccccc4C(=O)N4CCC(C(=O)OCC)(C1=O)C34O2
InChIInChI=1S/C21H21NO7/c1-3-27-17(25)19-9-10-22-15(23)13-8-6-5-7-12(13)14-11-20(16(19)24,18(26)28-4-2)29-21(14,19)22/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyBXYFPLBNIVWGFG-UHFFFAOYSA-N
XLogP1.18
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate 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

ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate
CID 10831093
ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate
CID 11381252
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate
CID 132520671
ethyl 2-[(9bS)-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-1-yl]acetate
CID 15411735
ethyl (1R)-2-(oxan-4-yl)-3-oxo-1H-isoindole-1-carboxylate
CID 97170543
ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate
CID 67223908
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449
ethyl 1-phenyl-3-pyrrolidin-1-yl-1H-indene-2-carboxylate
CID 100950990
diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
CID 58112707
ethyl 6-phenyl-8-oxa-7-azatricyclo[4.2.1.03,7]nonane-3-carboxylate
CID 15351009
ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
CID 762412

Frequently Asked Questions

What is the IUPAC name of diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate?
The IUPAC name of diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate (CID 101153686) is diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate.
What is the SMILES notation for diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate?
The canonical SMILES for diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate is CCOC(=O)C12CC3c4ccccc4C(=O)N4CCC(C(=O)OCC)(C1=O)C34O2.
What is the InChIKey of diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate?
The InChIKey is BXYFPLBNIVWGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-3-27-17(25)19-9-10-22-15(23)13-8-6-5-7-12(13)14-11-20(16(19)24,18(26)28-4-2)29-21(14,19)22/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate?
diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate is sourced from PubChem (CID 101153686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).