13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C19H21N3O3 — CID 162793071

About 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 162793071) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 162793071
• Molecular Formula: C19H21N3O3
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.16
• IUPAC Name: 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: COc1ccc2c(c1)CN(Cc1ccccn1)CCC1COC(=O)N21
• InChI: InChI=1S/C19H21N3O3/c1-24-17-5-6-18-14(10-17)11-21(12-15-4-2-3-8-20-15)9-7-16-13-25-19(23)22(16)18/h2-6,8,10,16H,7,9,11-13H2,1H3
• InChIKey: RHEUNCUOXWKLOW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 162793071) is 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(Cc1ccccn1)CCC1COC(=O)N21.

What is the InChIKey of 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is RHEUNCUOXWKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-17-5-6-18-14(10-17)11-21(12-15-4-2-3-8-20-15)9-7-16-13-25-19(23)22(16)18/h2-6,8,10,16H,7,9,11-13H2,1H3.

What are the key properties of 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 339.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 162793071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).