ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C19H15N5O5 — CID 66505386

IUPACethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1nnc1c(=O)n(-c3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C19H15N5O5/c1-2-27-19(26)12-10-20-24-13-5-6-23(18(25)16(13)21-22-17(12)24)11-3-4-14-15(9-11)29-8-7-28-14/h3-6,9-10H,2,7-8H2,1H3
InChIKeyIWLHZZWKXHXFSR-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.38
Rot. Bonds3

About ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66505386) has the molecular formula C19H15N5O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID66505386
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Nameethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1nnc1c(=O)n(-c3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C19H15N5O5/c1-2-27-19(26)12-10-20-24-13-5-6-23(18(25)16(13)21-22-17(12)24)11-3-4-14-15(9-11)29-8-7-28-14/h3-6,9-10H,2,7-8H2,1H3
InChIKeyIWLHZZWKXHXFSR-UHFFFAOYSA-N
XLogP1.38
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505004
methyl 11-(3-chloro-4-methylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505073
methyl 11-(4-bromophenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504991
methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504977
methyl 11-(2-methylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505087
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
ethyl 11-(4-ethylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505211
ethyl 11-(3,5-dichlorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505084
ethyl 11-(3,5-dimethoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505077
ethyl 10-oxo-11-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505111
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate
CID 56858029

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66505386) is ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is CCOC(=O)c1cnn2c1nnc1c(=O)n(-c3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is IWLHZZWKXHXFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5/c1-2-27-19(26)12-10-20-24-13-5-6-23(18(25)16(13)21-22-17(12)24)11-3-4-14-15(9-11)29-8-7-28-14/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66505386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).