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

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

(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98177197) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name	(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID	98177197
Molecular Formula	C20H22N2O2S
Molecular Weight	354.48 g/mol
Exact Mass	354.14
IUPAC Name	(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILES	COc1cccc2c1O[C@]1(C)C[C@@H]2NC(=S)N1CCc1ccccc1
InChI	InChI=1S/C20H22N2O2S/c1-20-13-16(15-9-6-10-17(23-2)18(15)24-20)21-19(25)22(20)12-11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3,(H,21,25)/t16-,20+/m0/s1
InChIKey	ZAIAQKNMRAEKCW-OXJNMPFZSA-N
XLogP	3.67
TPSA	33.73 Å²
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	354.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98177197) is (1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

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

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

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

The InChIKey is ZAIAQKNMRAEKCW-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20-13-16(15-9-6-10-17(23-2)18(15)24-20)21-19(25)22(20)12-11-14-7-4-3-5-8-14/h3-10,16H,11-13H2,1-2H3,(H,21,25)/t16-,20+/m0/s1.

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

(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 354.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98177197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).