(1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C24H18Br2ClN3O2S — CID 99735837

About (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 99735837) has the molecular formula C24H18Br2ClN3O2S and a molecular weight of 607.76 g/mol. Its IUPAC name is (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-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,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 99735837
• Molecular Formula: C24H18Br2ClN3O2S
• Molecular Weight: 607.76 g/mol
• Exact Mass: 604.92
• IUPAC Name: (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: C[C@]12Oc3ccc(Br)cc3[C@H](NC(=S)N1c1cccc(Br)c1)[C@@H]2C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H18Br2ClN3O2S/c1-24-20(22(31)28-16-8-6-15(27)7-9-16)21(18-12-14(26)5-10-19(18)32-24)29-23(33)30(24)17-4-2-3-13(25)11-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)/t20-,21+,24-/m1/s1
• InChIKey: UURORENUHHXHON-ZFGGDYGUSA-N
• XLogP: 6.66
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	6.66
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 (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-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,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 99735837) is (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-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,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-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,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is C[C@]12Oc3ccc(Br)cc3[C@H](NC(=S)N1c1cccc(Br)c1)[C@@H]2C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is UURORENUHHXHON-ZFGGDYGUSA-N. The full InChI is InChI=1S/C24H18Br2ClN3O2S/c1-24-20(22(31)28-16-8-6-15(27)7-9-16)21(18-12-14(26)5-10-19(18)32-24)29-23(33)30(24)17-4-2-3-13(25)11-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)/t20-,21+,24-/m1/s1.

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

(1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-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 607.76 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-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 99735837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).