N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide

C24H20BrN3O3 — CID 92715291

About N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide

N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide (PubChem CID 92715291) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
• PubChem CID: 92715291
• Molecular Formula: C24H20BrN3O3
• Molecular Weight: 478.35 g/mol
• Exact Mass: 477.07
• IUPAC Name: N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide
• SMILES: C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)Nc3cccc(Br)c3)c1)c1ccccc1O2
• InChI: InChI=1S/C24H20BrN3O3/c1-24-14-20(19-10-2-3-11-21(19)31-24)27-23(30)28(24)18-9-4-6-15(12-18)22(29)26-17-8-5-7-16(25)13-17/h2-13,20H,14H2,1H3,(H,26,29)(H,27,30)/t20-,24-/m1/s1
• InChIKey: IZJRMPXHYFZYSZ-HYBUGGRVSA-N
• XLogP: 5.47
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?

The IUPAC name of N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide (CID 92715291) is N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide.

What is the SMILES notation for N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?

The canonical SMILES for N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide is C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)Nc3cccc(Br)c3)c1)c1ccccc1O2.

What is the InChIKey of N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?

The InChIKey is IZJRMPXHYFZYSZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c1-24-14-20(19-10-2-3-11-21(19)31-24)27-23(30)28(24)18-9-4-6-15(12-18)22(29)26-17-8-5-7-16(25)13-17/h2-13,20H,14H2,1H3,(H,26,29)(H,27,30)/t20-,24-/m1/s1.

What are the key properties of N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide?

N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide has a molecular weight of 478.35 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-3-[(1R,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzamide is sourced from PubChem (CID 92715291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).