5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C16H11N3O3 — CID 155806521

IUPAC5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(oc4ncccc43)c2=O)cc1
InChIInChI=1S/C16H11N3O3/c1-21-11-6-4-10(5-7-11)19-9-18-13-12-3-2-8-17-15(12)22-14(13)16(19)20/h2-9H,1H3
InChIKeyXARSMXXMEZTUBA-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.54
Rot. Bonds2

About 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 155806521) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID155806521
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(oc4ncccc43)c2=O)cc1
InChIInChI=1S/C16H11N3O3/c1-21-11-6-4-10(5-7-11)19-9-18-13-12-3-2-8-17-15(12)22-14(13)16(19)20/h2-9H,1H3
InChIKeyXARSMXXMEZTUBA-UHFFFAOYSA-N
XLogP2.54
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 155806521) is 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(-n2cnc3c(oc4ncccc43)c2=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is XARSMXXMEZTUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c1-21-11-6-4-10(5-7-11)19-9-18-13-12-3-2-8-17-15(12)22-14(13)16(19)20/h2-9H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 293.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 155806521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).