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

C22H16ClN5O2 — CID 25252325

IUPAC5-(3-chlorophenyl)-11-(2-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccccc1-n1ccc2c(nnc3c(-c4cccc(Cl)c4)c(C)nn32)c1=O
InChIInChI=1S/C22H16ClN5O2/c1-13-19(14-6-5-7-15(23)12-14)21-25-24-20-17(28(21)26-13)10-11-27(22(20)29)16-8-3-4-9-18(16)30-2/h3-12H,1-2H3
InChIKeyGNTJFMRJTQMCCJ-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.07
Rot. Bonds3

About 5-(3-chlorophenyl)-11-(2-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-(3-chlorophenyl)-11-(2-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 25252325) has the molecular formula C22H16ClN5O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-11-(2-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-(3-chlorophenyl)-11-(2-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 CID25252325
Molecular FormulaC22H16ClN5O2
Molecular Weight417.86 g/mol
Exact Mass417.10
IUPAC Name5-(3-chlorophenyl)-11-(2-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccccc1-n1ccc2c(nnc3c(-c4cccc(Cl)c4)c(C)nn32)c1=O
InChIInChI=1S/C22H16ClN5O2/c1-13-19(14-6-5-7-15(23)12-14)21-25-24-20-17(28(21)26-13)10-11-27(22(20)29)16-8-3-4-9-18(16)30-2/h3-12H,1-2H3
InChIKeyGNTJFMRJTQMCCJ-UHFFFAOYSA-N
XLogP4.07
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)-11-(2-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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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-11-(2-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-(3-chlorophenyl)-11-(2-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 25252325) is 5-(3-chlorophenyl)-11-(2-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-(3-chlorophenyl)-11-(2-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-(3-chlorophenyl)-11-(2-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 COc1ccccc1-n1ccc2c(nnc3c(-c4cccc(Cl)c4)c(C)nn32)c1=O.
What is the InChIKey of 5-(3-chlorophenyl)-11-(2-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 GNTJFMRJTQMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2/c1-13-19(14-6-5-7-15(23)12-14)21-25-24-20-17(28(21)26-13)10-11-27(22(20)29)16-8-3-4-9-18(16)30-2/h3-12H,1-2H3.
What are the key properties of 5-(3-chlorophenyl)-11-(2-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-(3-chlorophenyl)-11-(2-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 417.86 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-11-(2-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 25252325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).