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

C24H19BrClN3O2S — CID 98045211

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

(1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 98045211) has the molecular formula C24H19BrClN3O2S and a molecular weight of 528.86 g/mol. Its IUPAC name is (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
• PubChem CID: 98045211
• Molecular Formula: C24H19BrClN3O2S
• Molecular Weight: 528.86 g/mol
• Exact Mass: 527.01
• IUPAC Name: (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
• SMILES: C[C@]12Oc3ccccc3[C@@H](NC(=S)N1c1cccc(Br)c1)[C@H]2C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H19BrClN3O2S/c1-24-20(22(30)27-16-11-9-15(26)10-12-16)21(18-7-2-3-8-19(18)31-24)28-23(32)29(24)17-6-4-5-14(25)13-17/h2-13,20-21H,1H3,(H,27,30)(H,28,32)/t20-,21+,24+/m0/s1
• InChIKey: YDWHUBGTILUTJL-YZUZCNPQSA-N
• XLogP: 5.90
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

The IUPAC name of (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 98045211) is (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

What is the SMILES notation for (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

The canonical SMILES for (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is C[C@]12Oc3ccccc3[C@@H](NC(=S)N1c1cccc(Br)c1)[C@H]2C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?

The InChIKey is YDWHUBGTILUTJL-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H19BrClN3O2S/c1-24-20(22(30)27-16-11-9-15(26)10-12-16)21(18-7-2-3-8-19(18)31-24)28-23(32)29(24)17-6-4-5-14(25)13-17/h2-13,20-21H,1H3,(H,27,30)(H,28,32)/t20-,21+,24+/m0/s1.

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

(1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 528.86 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 98045211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).