12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C21H15N5O3 — CID 164576832

IUPAC12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCOc1ccc(-c2nc3c(c(C)nc4c3nnn4-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C21H15N5O3/c1-12-16-17(18-19(22-12)26(25-24-18)14-6-4-3-5-7-14)23-20(29-21(16)27)13-8-10-15(28-2)11-9-13/h3-11H,1-2H3
InChIKeyVPVRKQOGQTYBFY-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.30
Rot. Bonds3

About 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 164576832) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID164576832
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCOc1ccc(-c2nc3c(c(C)nc4c3nnn4-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C21H15N5O3/c1-12-16-17(18-19(22-12)26(25-24-18)14-6-4-3-5-7-14)23-20(29-21(16)27)13-8-10-15(28-2)11-9-13/h3-11H,1-2H3
InChIKeyVPVRKQOGQTYBFY-UHFFFAOYSA-N
XLogP3.30
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 164576832) is 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is COc1ccc(-c2nc3c(c(C)nc4c3nnn4-c3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is VPVRKQOGQTYBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c1-12-16-17(18-19(22-12)26(25-24-18)14-6-4-3-5-7-14)23-20(29-21(16)27)13-8-10-15(28-2)11-9-13/h3-11H,1-2H3.
What are the key properties of 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 385.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-8-methyl-5-phenyl-11-oxa-3,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 164576832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).