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

C17H20N2O4 — CID 163042303

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

9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 163042303) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 163042303
• Molecular Formula: C17H20N2O4
• Molecular Weight: 316.36 g/mol
• Exact Mass: 316.14
• IUPAC Name: 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: COc1ccc2c(c1)CN(C(=O)C1CC1)CCC1COC(=O)N21
• InChI: InChI=1S/C17H20N2O4/c1-22-14-4-5-15-12(8-14)9-18(16(20)11-2-3-11)7-6-13-10-23-17(21)19(13)15/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3
• InChIKey: ZPGVWFUHVQKXMT-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.36
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 163042303) is 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

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

The canonical SMILES for 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(C(=O)C1CC1)CCC1COC(=O)N21.

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

The InChIKey is ZPGVWFUHVQKXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-14-4-5-15-12(8-14)9-18(16(20)11-2-3-11)7-6-13-10-23-17(21)19(13)15/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3.

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

9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 316.36 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(cyclopropanecarbonyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 163042303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).