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

C23H15Br2NO3 — CID 5122182

IUPAC1,8-dibromo-17-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C(C(=O)N1Cc1ccco1)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C23H15Br2NO3/c24-22-14-7-1-2-8-15(14)23(25,17-10-4-3-9-16(17)22)19-18(22)20(27)26(21(19)28)12-13-6-5-11-29-13/h1-11,18-19H,12H2
InChIKeyBGKDRAJBUFXXQB-UHFFFAOYSA-N
MW513.19 g/mol
LogP4.68
Rot. Bonds2

About 1,8-dibromo-17-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 5122182) has the molecular formula C23H15Br2NO3 and a molecular weight of 513.19 g/mol. Its IUPAC name is 1,8-dibromo-17-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID5122182
Molecular FormulaC23H15Br2NO3
Molecular Weight513.19 g/mol
Exact Mass510.94
IUPAC Name1,8-dibromo-17-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C(C(=O)N1Cc1ccco1)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C23H15Br2NO3/c24-22-14-7-1-2-8-15(14)23(25,17-10-4-3-9-16(17)22)19-18(22)20(27)26(21(19)28)12-13-6-5-11-29-13/h1-11,18-19H,12H2
InChIKeyBGKDRAJBUFXXQB-UHFFFAOYSA-N
XLogP4.68
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.19
LogP ≤ 54.68
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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 5122182) is 1,8-dibromo-17-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C(C(=O)N1Cc1ccco1)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of 1,8-dibromo-17-(furan-2-ylmethyl)-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 BGKDRAJBUFXXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2NO3/c24-22-14-7-1-2-8-15(14)23(25,17-10-4-3-9-16(17)22)19-18(22)20(27)26(21(19)28)12-13-6-5-11-29-13/h1-11,18-19H,12H2.
What are the key properties of 1,8-dibromo-17-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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 513.19 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dibromo-17-(furan-2-ylmethyl)-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 5122182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).