(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C20H24BrClN2O3 — CID 52993533

About (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 52993533) has the molecular formula C20H24BrClN2O3 and a molecular weight of 455.78 g/mol. Its IUPAC name is (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

• Compound Name: (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• PubChem CID: 52993533
• Molecular Formula: C20H24BrClN2O3
• Molecular Weight: 455.78 g/mol
• Exact Mass: 454.07
• IUPAC Name: (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
• SMILES: COc1cc(OC)c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1Br.Cl
• InChI: InChI=1S/C20H23BrN2O3.ClH/c1-25-18-8-19(26-2)16(21)7-15(18)12-22-9-13-6-14(11-22)17-4-3-5-20(24)23(17)10-13;/h3-5,7-8,13-14H,6,9-12H2,1-2H3;1H/t13-,14+;/m0./s1
• InChIKey: DTXRFHMWFAQCJL-LMRHVHIWSA-N
• XLogP: 3.67
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.78
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The IUPAC name of (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 52993533) is (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

What is the SMILES notation for (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The canonical SMILES for (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is COc1cc(OC)c(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1Br.Cl.

What is the InChIKey of (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

The InChIKey is DTXRFHMWFAQCJL-LMRHVHIWSA-N. The full InChI is InChI=1S/C20H23BrN2O3.ClH/c1-25-18-8-19(26-2)16(21)7-15(18)12-22-9-13-6-14(11-22)17-4-3-5-20(24)23(17)10-13;/h3-5,7-8,13-14H,6,9-12H2,1-2H3;1H/t13-,14+;/m0./s1.

What are the key properties of (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?

(1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 455.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(5-bromo-2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 52993533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).