(1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C21H22FN3O3S — CID 124775497

About (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 124775497) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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: (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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: 124775497
• Molecular Formula: C21H22FN3O3S
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.14
• IUPAC Name: (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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: COc1cccc2c1O[C@@]1(C)[C@H](C(=O)N(C)C)[C@H]2NC(=S)N1c1ccc(F)cc1
• InChI: InChI=1S/C21H22FN3O3S/c1-21-16(19(26)24(2)3)17(14-6-5-7-15(27-4)18(14)28-21)23-20(29)25(21)13-10-8-12(22)9-11-13/h5-11,16-17H,1-4H3,(H,23,29)/t16-,17-,21-/m0/s1
• InChIKey: JYNVJKCDJLLFPH-FIKGOQFSSA-N
• XLogP: 3.08
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	3.08
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 (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 124775497) is (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 COc1cccc2c1O[C@@]1(C)[C@H](C(=O)N(C)C)[C@H]2NC(=S)N1c1ccc(F)cc1.

What is the InChIKey of (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 JYNVJKCDJLLFPH-FIKGOQFSSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-21-16(19(26)24(2)3)17(14-6-5-7-15(27-4)18(14)28-21)23-20(29)25(21)13-10-8-12(22)9-11-13/h5-11,16-17H,1-4H3,(H,23,29)/t16-,17-,21-/m0/s1.

What are the key properties of (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

(1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 415.49 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,13R)-10-(4-fluorophenyl)-6-methoxy-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 124775497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).