4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C22H23Cl2N3O3S — CID 53331312

About 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 53331312) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 53331312
• Molecular Formula: C22H23Cl2N3O3S
• Molecular Weight: 480.42 g/mol
• Exact Mass: 479.08
• IUPAC Name: 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: COc1ccc(CN2C(=S)NC3c4cc(Cl)cc(Cl)c4OC2(C)C3C(=O)N(C)C)cc1
• InChI: InChI=1S/C22H23Cl2N3O3S/c1-22-17(20(28)26(2)3)18(15-9-13(23)10-16(24)19(15)30-22)25-21(31)27(22)11-12-5-7-14(29-4)8-6-12/h5-10,17-18H,11H2,1-4H3,(H,25,31)
• InChIKey: VOQRNMMKFIGOKW-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 53331312) is 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

What is the SMILES notation for 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1ccc(CN2C(=S)NC3c4cc(Cl)cc(Cl)c4OC2(C)C3C(=O)N(C)C)cc1.

What is the InChIKey of 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is VOQRNMMKFIGOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c1-22-17(20(28)26(2)3)18(15-9-13(23)10-16(24)19(15)30-22)25-21(31)27(22)11-12-5-7-14(29-4)8-6-12/h5-10,17-18H,11H2,1-4H3,(H,25,31).

What are the key properties of 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 480.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-10-[(4-methoxyphenyl)methyl]-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 53331312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).