11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione

C20H16Br2N2O2 — CID 15733007

IUPAC11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
SMILESCN1C(=O)C2(Br)C(c3ccccc31)C1c3ccccc3N(C)C(=O)C12Br
InChIInChI=1S/C20H16Br2N2O2/c1-23-13-9-5-3-7-11(13)15-16-12-8-4-6-10-14(12)24(2)18(26)20(16,22)19(15,21)17(23)25/h3-10,15-16H,1-2H3
InChIKeyVWNVTZLPFHAXCC-UHFFFAOYSA-N
MW476.17 g/mol
LogP3.79
Rot. Bonds

About 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione

11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione (PubChem CID 15733007) has the molecular formula C20H16Br2N2O2 and a molecular weight of 476.17 g/mol. Its IUPAC name is 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione.

Molecular Properties

Compound Name11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
PubChem CID15733007
Molecular FormulaC20H16Br2N2O2
Molecular Weight476.17 g/mol
Exact Mass473.96
IUPAC Name11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
SMILESCN1C(=O)C2(Br)C(c3ccccc31)C1c3ccccc3N(C)C(=O)C12Br
InChIInChI=1S/C20H16Br2N2O2/c1-23-13-9-5-3-7-11(13)15-16-12-8-4-6-10-14(12)24(2)18(26)20(16,22)19(15,21)17(23)25/h3-10,15-16H,1-2H3
InChIKeyVWNVTZLPFHAXCC-UHFFFAOYSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.17
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
The IUPAC name of 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione (CID 15733007) is 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione.
What is the SMILES notation for 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
The canonical SMILES for 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione is CN1C(=O)C2(Br)C(c3ccccc31)C1c3ccccc3N(C)C(=O)C12Br.
What is the InChIKey of 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
The InChIKey is VWNVTZLPFHAXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N2O2/c1-23-13-9-5-3-7-11(13)15-16-12-8-4-6-10-14(12)24(2)18(26)20(16,22)19(15,21)17(23)25/h3-10,15-16H,1-2H3.
What are the key properties of 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione has a molecular weight of 476.17 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dibromo-9,14-dimethyl-9,14-diazapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione is sourced from PubChem (CID 15733007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).