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

C15H19BrN2O3 — CID 106460410

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

6-bromo-4-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 106460410) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 6-bromo-4-methoxy-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: 6-bromo-4-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• PubChem CID: 106460410
• Molecular Formula: C15H19BrN2O3
• Molecular Weight: 355.23 g/mol
• Exact Mass: 354.06
• IUPAC Name: 6-bromo-4-methoxy-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(OC)cc12
• InChI: InChI=1S/C15H19BrN2O3/c1-4-5-18-14(19)17-12-8-15(18,2)21-13-10(12)6-9(20-3)7-11(13)16/h6-7,12H,4-5,8H2,1-3H3,(H,17,19)
• InChIKey: NZDHTQMWMUDLME-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• 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 6-bromo-4-methoxy-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 6-bromo-4-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 106460410) is 6-bromo-4-methoxy-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 6-bromo-4-methoxy-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 6-bromo-4-methoxy-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(OC)cc12.

What is the InChIKey of 6-bromo-4-methoxy-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 NZDHTQMWMUDLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-4-5-18-14(19)17-12-8-15(18,2)21-13-10(12)6-9(20-3)7-11(13)16/h6-7,12H,4-5,8H2,1-3H3,(H,17,19).

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

6-bromo-4-methoxy-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 355.23 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-methoxy-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 106460410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).