(1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C20H22N2O3 — CID 41098696

About (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 41098696) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

• Compound Name: (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• PubChem CID: 41098696
• Molecular Formula: C20H22N2O3
• Molecular Weight: 338.41 g/mol
• Exact Mass: 338.16
• IUPAC Name: (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• SMILES: COc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1CCc1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-20-13-16(15-9-6-10-17(24-2)18(15)25-20)21-19(23)22(20)12-11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1
• InChIKey: AROCADJWSYZYKF-JXFKEZNVSA-N
• XLogP: 3.50
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.41
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The IUPAC name of (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 41098696) is (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

What is the SMILES notation for (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The canonical SMILES for (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=O)N1CCc1ccccc1.

What is the InChIKey of (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The InChIKey is AROCADJWSYZYKF-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20-13-16(15-9-6-10-17(24-2)18(15)25-20)21-19(23)22(20)12-11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3,(H,21,23)/t16-,20-/m0/s1.

What are the key properties of (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

(1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 338.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 41098696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).