8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one

C23H19N5O2 — CID 155808502

IUPAC8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc3nc(C)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H19N5O2/c1-13-18-19(15-9-11-17(30-3)12-10-15)20-21(24-14(2)25-23(20)29)26-22(18)28(27-13)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,24,25,26,29)
InChIKeyBYXLXKQKLVJYLO-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.95
Rot. Bonds3

About 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one

8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one (PubChem CID 155808502) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
PubChem CID155808502
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc3nc(C)[nH]c(=O)c23)cc1
InChIInChI=1S/C23H19N5O2/c1-13-18-19(15-9-11-17(30-3)12-10-15)20-21(24-14(2)25-23(20)29)26-22(18)28(27-13)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,24,25,26,29)
InChIKeyBYXLXKQKLVJYLO-UHFFFAOYSA-N
XLogP3.95
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one?
The IUPAC name of 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one (CID 155808502) is 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one.
What is the SMILES notation for 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one?
The canonical SMILES for 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one is COc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc3nc(C)[nH]c(=O)c23)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one?
The InChIKey is BYXLXKQKLVJYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-13-18-19(15-9-11-17(30-3)12-10-15)20-21(24-14(2)25-23(20)29)26-22(18)28(27-13)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,24,25,26,29).
What are the key properties of 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one?
8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one has a molecular weight of 397.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one is sourced from PubChem (CID 155808502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).