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

C22H16BrN5O2 — CID 39343394

IUPAC5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cccc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)c1
InChIInChI=1S/C22H16BrN5O2/c1-13-19(14-6-8-15(23)9-7-14)21-25-24-20-18(28(21)26-13)10-11-27(22(20)29)16-4-3-5-17(12-16)30-2/h3-12H,1-2H3
InChIKeyUCLXBHVWECKHNJ-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.17
Rot. Bonds3

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

5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 39343394) has the molecular formula C22H16BrN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-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)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID39343394
Molecular FormulaC22H16BrN5O2
Molecular Weight462.31 g/mol
Exact Mass461.05
IUPAC Name5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cccc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)c1
InChIInChI=1S/C22H16BrN5O2/c1-13-19(14-6-8-15(23)9-7-14)21-25-24-20-18(28(21)26-13)10-11-27(22(20)29)16-4-3-5-17(12-16)30-2/h3-12H,1-2H3
InChIKeyUCLXBHVWECKHNJ-UHFFFAOYSA-N
XLogP4.17
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-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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Related Compounds

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
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469409
11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252147
5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864793
5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252320
4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 29139115
5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864795
11-(3-methoxyphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56737861
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252292
5-(3-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239766
methyl 11-(4-bromophenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504991
11-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252305

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-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)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 39343394) is 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-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)-11-(3-methoxyphenyl)-4-methyl-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)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1cccc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)c1.
What is the InChIKey of 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UCLXBHVWECKHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5O2/c1-13-19(14-6-8-15(23)9-7-14)21-25-24-20-18(28(21)26-13)10-11-27(22(20)29)16-4-3-5-17(12-16)30-2/h3-12H,1-2H3.
What are the key properties of 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-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 462.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-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 39343394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).