20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one

C24H17BrN4O — CID 51360865

IUPAC20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one
SMILESO=C1c2ccccc2-n2nnc(-c3ccccc3)c2C2c3cc(Br)ccc3CCN12
InChIInChI=1S/C24H17BrN4O/c25-17-11-10-15-12-13-28-22(19(15)14-17)23-21(16-6-2-1-3-7-16)26-27-29(23)20-9-5-4-8-18(20)24(28)30/h1-11,14,22H,12-13H2
InChIKeySHJYNMNRIZTELE-UHFFFAOYSA-N
MW457.33 g/mol
LogP4.80
Rot. Bonds1

About 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one

20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one (PubChem CID 51360865) has the molecular formula C24H17BrN4O and a molecular weight of 457.33 g/mol. Its IUPAC name is 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one.

Molecular Properties

Compound Name20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one
PubChem CID51360865
Molecular FormulaC24H17BrN4O
Molecular Weight457.33 g/mol
Exact Mass456.06
IUPAC Name20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one
SMILESO=C1c2ccccc2-n2nnc(-c3ccccc3)c2C2c3cc(Br)ccc3CCN12
InChIInChI=1S/C24H17BrN4O/c25-17-11-10-15-12-13-28-22(19(15)14-17)23-21(16-6-2-1-3-7-16)26-27-29(23)20-9-5-4-8-18(20)24(28)30/h1-11,14,22H,12-13H2
InChIKeySHJYNMNRIZTELE-UHFFFAOYSA-N
XLogP4.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one?
The IUPAC name of 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one (CID 51360865) is 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one.
What is the SMILES notation for 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one?
The canonical SMILES for 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one is O=C1c2ccccc2-n2nnc(-c3ccccc3)c2C2c3cc(Br)ccc3CCN12.
What is the InChIKey of 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one?
The InChIKey is SHJYNMNRIZTELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O/c25-17-11-10-15-12-13-28-22(19(15)14-17)23-21(16-6-2-1-3-7-16)26-27-29(23)20-9-5-4-8-18(20)24(28)30/h1-11,14,22H,12-13H2.
What are the key properties of 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one?
20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one has a molecular weight of 457.33 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-3-phenyl-4,5,6,14-tetrazapentacyclo[12.8.0.02,6.07,12.017,22]docosa-2,4,7,9,11,17(22),18,20-octaen-13-one is sourced from PubChem (CID 51360865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).