(1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H21ClN2OS — CID 7143965

About (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7143965) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7143965
• Molecular Formula: C22H21ClN2OS
• Molecular Weight: 396.94 g/mol
• Exact Mass: 396.11
• IUPAC Name: (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1
• InChI: InChI=1S/C22H21ClN2OS/c23-18-5-3-16(4-6-18)20-7-8-21-17-10-15(12-25(21)22(20)26)11-24(13-17)14-19-2-1-9-27-19/h1-9,15,17H,10-14H2/t15-,17+/m0/s1
• InChIKey: HRKBUWFJGBXWPY-DOTOQJQBSA-N
• XLogP: 4.85
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.94
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7143965) is (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1.

What is the InChIKey of (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is HRKBUWFJGBXWPY-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c23-18-5-3-16(4-6-18)20-7-8-21-17-10-15(12-25(21)22(20)26)11-24(13-17)14-19-2-1-9-27-19/h1-9,15,17H,10-14H2/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 396.94 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7143965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).