5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C21H14BrN5O — CID 39347254

IUPAC5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4ccccc4)ccc32)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H14BrN5O/c1-13-18(14-7-9-15(22)10-8-14)20-24-23-19-17(27(20)25-13)11-12-26(21(19)28)16-5-3-2-4-6-16/h2-12H,1H3
InChIKeyUHRIMKRFRDMDLA-UHFFFAOYSA-N
MW432.28 g/mol
LogP4.17
Rot. Bonds2

About 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 39347254) has the molecular formula C21H14BrN5O and a molecular weight of 432.28 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID39347254
Molecular FormulaC21H14BrN5O
Molecular Weight432.28 g/mol
Exact Mass431.04
IUPAC Name5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4ccccc4)ccc32)c1-c1ccc(Br)cc1
InChIInChI=1S/C21H14BrN5O/c1-13-18(14-7-9-15(22)10-8-14)20-24-23-19-17(27(20)25-13)11-12-26(21(19)28)16-5-3-2-4-6-16/h2-12H,1H3
InChIKeyUHRIMKRFRDMDLA-UHFFFAOYSA-N
XLogP4.17
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 39347254) is 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nn2c(nnc3c(=O)n(-c4ccccc4)ccc32)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UHRIMKRFRDMDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O/c1-13-18(14-7-9-15(22)10-8-14)20-24-23-19-17(27(20)25-13)11-12-26(21(19)28)16-5-3-2-4-6-16/h2-12H,1H3.
What are the key properties of 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 432.28 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 39347254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).