(1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H24N2O2S — CID 162853379

About (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162853379) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162853379
• Molecular Formula: C23H24N2O2S
• Molecular Weight: 392.52 g/mol
• Exact Mass: 392.16
• IUPAC Name: (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc(CN2C[C@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C23H24N2O2S/c1-27-19-6-4-16(5-7-19)12-24-13-17-11-18(15-24)23-20(21-3-2-10-28-21)8-9-22(26)25(23)14-17/h2-10,17-18H,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: GLVKJIKFFXVOJU-QZTJIDSGSA-N
• XLogP: 4.20
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162853379) is (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(CN2C[C@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)cc1.

What is the InChIKey of (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is GLVKJIKFFXVOJU-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-27-19-6-4-16(5-7-19)12-24-13-17-11-18(15-24)23-20(21-3-2-10-28-21)8-9-22(26)25(23)14-17/h2-10,17-18H,11-15H2,1H3/t17-,18-/m1/s1.

What are the key properties of (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 392.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-[(4-methoxyphenyl)methyl]-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162853379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).