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

C21H24N2O4 — CID 163049253

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

13-methoxy-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 163049253) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 13-methoxy-9-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 163049253
• Molecular Formula: C21H24N2O4
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.17
• IUPAC Name: 13-methoxy-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: COc1ccc2c(c1)CN(Cc1ccccc1OC)CCC1COC(=O)N21
• InChI: InChI=1S/C21H24N2O4/c1-25-18-7-8-19-16(11-18)13-22(10-9-17-14-27-21(24)23(17)19)12-15-5-3-4-6-20(15)26-2/h3-8,11,17H,9-10,12-14H2,1-2H3
• InChIKey: PWFSJXLHCJYMRN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-methoxy-9-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 163049253) is 13-methoxy-9-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(Cc1ccccc1OC)CCC1COC(=O)N21.

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

The InChIKey is PWFSJXLHCJYMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-18-7-8-19-16(11-18)13-22(10-9-17-14-27-21(24)23(17)19)12-15-5-3-4-6-20(15)26-2/h3-8,11,17H,9-10,12-14H2,1-2H3.

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

13-methoxy-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 368.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methoxy-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 163049253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).