5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione

C26H16BrNO2 — CID 164669690

IUPAC5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(-c1ccccc1)n1c2-c2cc(Br)ccc2CC1
InChIInChI=1S/C26H16BrNO2/c27-17-11-10-15-12-13-28-23(16-6-2-1-3-7-16)21-22(24(28)20(15)14-17)26(30)19-9-5-4-8-18(19)25(21)29/h1-11,14H,12-13H2
InChIKeyIQOBWMOKAXCRNV-UHFFFAOYSA-N
MW454.32 g/mol
LogP5.92
Rot. Bonds1

About 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione

5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione (PubChem CID 164669690) has the molecular formula C26H16BrNO2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione.

Molecular Properties

Compound Name5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione
PubChem CID164669690
Molecular FormulaC26H16BrNO2
Molecular Weight454.32 g/mol
Exact Mass453.04
IUPAC Name5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(-c1ccccc1)n1c2-c2cc(Br)ccc2CC1
InChIInChI=1S/C26H16BrNO2/c27-17-11-10-15-12-13-28-23(16-6-2-1-3-7-16)21-22(24(28)20(15)14-17)26(30)19-9-5-4-8-18(19)25(21)29/h1-11,14H,12-13H2
InChIKeyIQOBWMOKAXCRNV-UHFFFAOYSA-N
XLogP5.92
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione with MolForge

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Related Compounds

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(7-bromo-2-oxo-3,4-dihydronaphthalen-1-ylidene)rhodium
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ethyl 14,21-dioxo-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3,5,7,12,15,17,19-octaene-12-carboxylate
CID 102363988
3-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 132527704
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CID 12909393
5-bromo-12-iodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 69410946
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione?
The IUPAC name of 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione (CID 164669690) is 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione.
What is the SMILES notation for 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione?
The canonical SMILES for 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione is O=C1c2ccccc2C(=O)c2c1c(-c1ccccc1)n1c2-c2cc(Br)ccc2CC1.
What is the InChIKey of 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione?
The InChIKey is IQOBWMOKAXCRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrNO2/c27-17-11-10-15-12-13-28-23(16-6-2-1-3-7-16)21-22(24(28)20(15)14-17)26(30)19-9-5-4-8-18(19)25(21)29/h1-11,14H,12-13H2.
What are the key properties of 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione?
5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione has a molecular weight of 454.32 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-phenyl-11-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1,3(8),4,6,12,15,17,19-octaene-14,21-dione is sourced from PubChem (CID 164669690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).