4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C15H19BrN2O3 — CID 106460300

About 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 106460300) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

• Compound Name: 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• PubChem CID: 106460300
• Molecular Formula: C15H19BrN2O3
• Molecular Weight: 355.23 g/mol
• Exact Mass: 354.06
• IUPAC Name: 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• SMILES: COc1cc(Br)cc2c1OC1(C)CC2NC(=O)N1C(C)C
• InChI: InChI=1S/C15H19BrN2O3/c1-8(2)18-14(19)17-11-7-15(18,3)21-13-10(11)5-9(16)6-12(13)20-4/h5-6,8,11H,7H2,1-4H3,(H,17,19)
• InChIKey: GHJSHSMAOBVEIZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.23
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The IUPAC name of 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 106460300) is 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

What is the SMILES notation for 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The canonical SMILES for 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cc(Br)cc2c1OC1(C)CC2NC(=O)N1C(C)C.

What is the InChIKey of 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The InChIKey is GHJSHSMAOBVEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-8(2)18-14(19)17-11-7-15(18,3)21-13-10(11)5-9(16)6-12(13)20-4/h5-6,8,11H,7H2,1-4H3,(H,17,19).

What are the key properties of 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 355.23 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-methoxy-9-methyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 106460300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).