(13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C23H19BrClN3O3 — CID 42590551

About (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 42590551) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

• Compound Name: (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
• PubChem CID: 42590551
• Molecular Formula: C23H19BrClN3O3
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.03
• IUPAC Name: (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
• SMILES: Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)cc1)OCC3
• InChI: InChI=1S/C23H19BrClN3O3/c1-26-19-17(22(29)27(2)23(26)30)18(14-4-3-5-15(24)12-14)28-10-11-31-21(20(19)28)13-6-8-16(25)9-7-13/h3-9,12,21H,10-11H2,1-2H3/t21-/m0/s1
• InChIKey: TWULMJSQHYXOGC-NRFANRHFSA-N
• XLogP: 4.24
• TPSA: 58.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The IUPAC name of (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 42590551) is (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

What is the SMILES notation for (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The canonical SMILES for (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cn1c(=O)c2c(-c3cccc(Br)c3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)cc1)OCC3.

What is the InChIKey of (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

The InChIKey is TWULMJSQHYXOGC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c1-26-19-17(22(29)27(2)23(26)30)18(14-4-3-5-15(24)12-14)28-10-11-31-21(20(19)28)13-6-8-16(25)9-7-13/h3-9,12,21H,10-11H2,1-2H3/t21-/m0/s1.

What are the key properties of (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?

(13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 500.78 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 42590551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).