(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride

C22H27Cl2N3O3 — CID 172912288

About (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride

(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride (PubChem CID 172912288) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
• PubChem CID: 172912288
• Molecular Formula: C22H27Cl2N3O3
• Molecular Weight: 452.38 g/mol
• Exact Mass: 451.14
• IUPAC Name: (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
• SMILES: COCCN(Cc1ccccc1Cl)C(=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl
• InChI: InChI=1S/C22H26ClN3O3.ClH/c1-29-9-8-25(14-16-4-2-3-5-19(16)23)21(27)18-6-7-20-17-10-15(11-24-12-17)13-26(20)22(18)28;/h2-7,15,17,24H,8-14H2,1H3;1H/t15-,17+;/m0./s1
• InChIKey: WINCLMXLGGEOKG-KPVRICSOSA-N
• XLogP: 2.92
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.38
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?

The IUPAC name of (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride (CID 172912288) is (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride.

What is the SMILES notation for (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?

The canonical SMILES for (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride is COCCN(Cc1ccccc1Cl)C(=O)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.

What is the InChIKey of (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?

The InChIKey is WINCLMXLGGEOKG-KPVRICSOSA-N. The full InChI is InChI=1S/C22H26ClN3O3.ClH/c1-29-9-8-25(14-16-4-2-3-5-19(16)23)21(27)18-6-7-20-17-10-15(11-24-12-17)13-26(20)22(18)28;/h2-7,15,17,24H,8-14H2,1H3;1H/t15-,17+;/m0./s1.

What are the key properties of (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride?

(1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride has a molecular weight of 452.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride is sourced from PubChem (CID 172912288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).