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

C14H16Br2N2O2 — CID 106460266

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

4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 106460266) has the molecular formula C14H16Br2N2O2 and a molecular weight of 404.10 g/mol. Its IUPAC name is 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

• Compound Name: 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• PubChem CID: 106460266
• Molecular Formula: C14H16Br2N2O2
• Molecular Weight: 404.10 g/mol
• Exact Mass: 401.96
• IUPAC Name: 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• SMILES: CCCN1C(=O)NC2CC1(C)Oc1c(Br)cc(Br)cc12
• InChI: InChI=1S/C14H16Br2N2O2/c1-3-4-18-13(19)17-11-7-14(18,2)20-12-9(11)5-8(15)6-10(12)16/h5-6,11H,3-4,7H2,1-2H3,(H,17,19)
• InChIKey: DNFSEQBUKWKAQY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.10
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 106460266) is 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

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

The canonical SMILES for 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCCN1C(=O)NC2CC1(C)Oc1c(Br)cc(Br)cc12.

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

The InChIKey is DNFSEQBUKWKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O2/c1-3-4-18-13(19)17-11-7-14(18,2)20-12-9(11)5-8(15)6-10(12)16/h5-6,11H,3-4,7H2,1-2H3,(H,17,19).

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

4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 404.10 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dibromo-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 106460266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).