(1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C22H30Cl2FN3O2 — CID 172911349

About (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172911349) has the molecular formula C22H30Cl2FN3O2 and a molecular weight of 458.41 g/mol. Its IUPAC name is (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

• Compound Name: (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• PubChem CID: 172911349
• Molecular Formula: C22H30Cl2FN3O2
• Molecular Weight: 458.41 g/mol
• Exact Mass: 457.17
• IUPAC Name: (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• SMILES: COCCN(Cc1ccccc1F)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl
• InChI: InChI=1S/C22H28FN3O2.2ClH/c1-28-9-8-25(14-17-4-2-3-5-20(17)23)15-18-6-7-21-19-10-16(11-24-12-19)13-26(21)22(18)27;;/h2-7,16,19,24H,8-15H2,1H3;2*1H/t16-,19+;;/m0../s1
• InChIKey: AJQKJFRKPLRKAJ-PAYWWEEGSA-N
• XLogP: 3.19
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172911349) is (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

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

The canonical SMILES for (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is COCCN(Cc1ccccc1F)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl.

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

The InChIKey is AJQKJFRKPLRKAJ-PAYWWEEGSA-N. The full InChI is InChI=1S/C22H28FN3O2.2ClH/c1-28-9-8-25(14-17-4-2-3-5-20(17)23)15-18-6-7-21-19-10-16(11-24-12-19)13-26(21)22(18)27;;/h2-7,16,19,24H,8-15H2,1H3;2*1H/t16-,19+;;/m0../s1.

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

(1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 458.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172911349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).