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

C23H24N2OS — CID 11941321

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

(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11941321) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is (1R,9S)-5-(2-methylphenyl)-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-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11941321
• Molecular Formula: C23H24N2OS
• Molecular Weight: 376.53 g/mol
• Exact Mass: 376.16
• IUPAC Name: (1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cccs2)C1
• InChI: InChI=1S/C23H24N2OS/c1-16-5-2-3-7-20(16)21-8-9-22-18-11-17(13-25(22)23(21)26)12-24(14-18)15-19-6-4-10-27-19/h2-10,17-18H,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: VOSKNNGMIJKCSY-ZWKOTPCHSA-N
• XLogP: 4.50
• 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	376.53
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(2-methylphenyl)-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-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11941321) is (1R,9S)-5-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cccs2)C1.

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

The InChIKey is VOSKNNGMIJKCSY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-16-5-2-3-7-20(16)21-8-9-22-18-11-17(13-25(22)23(21)26)12-24(14-18)15-19-6-4-10-27-19/h2-10,17-18H,11-15H2,1H3/t17-,18+/m0/s1.

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

(1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 376.53 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(2-methylphenyl)-11-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11941321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).