1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H19Br2NO3 — CID 2829203

IUPAC1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccccc1N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C26H19Br2NO3/c1-2-32-20-14-8-7-13-19(20)29-23(30)21-22(24(29)31)26(28)16-10-4-3-9-15(16)25(21,27)17-11-5-6-12-18(17)26/h3-14,21-22H,2H2,1H3
InChIKeyWVQYDCKAHOYUPX-UHFFFAOYSA-N
MW553.25 g/mol
LogP5.50
Rot. Bonds3

About 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2829203) has the molecular formula C26H19Br2NO3 and a molecular weight of 553.25 g/mol. Its IUPAC name is 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2829203
Molecular FormulaC26H19Br2NO3
Molecular Weight553.25 g/mol
Exact Mass550.97
IUPAC Name1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCOc1ccccc1N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C26H19Br2NO3/c1-2-32-20-14-8-7-13-19(20)29-23(30)21-22(24(29)31)26(28)16-10-4-3-9-15(16)25(21,27)17-11-5-6-12-18(17)26/h3-14,21-22H,2H2,1H3
InChIKeyWVQYDCKAHOYUPX-UHFFFAOYSA-N
XLogP5.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.25
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2829203) is 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCOc1ccccc1N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is WVQYDCKAHOYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2NO3/c1-2-32-20-14-8-7-13-19(20)29-23(30)21-22(24(29)31)26(28)16-10-4-3-9-15(16)25(21,27)17-11-5-6-12-18(17)26/h3-14,21-22H,2H2,1H3.
What are the key properties of 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 553.25 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromo-17-(2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2829203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).