(2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C26H22BrN3O3 — CID 6573523

About (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 6573523) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 6573523
• Molecular Formula: C26H22BrN3O3
• Molecular Weight: 504.38 g/mol
• Exact Mass: 503.08
• IUPAC Name: (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: C[C@]12C(=O)N(Cc3ccco3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12
• InChI: InChI=1S/C26H22BrN3O3/c1-26-24-23(19-6-2-3-7-21(19)28-24)20(16-8-10-17(27)11-9-16)14-30(26)22(31)15-29(25(26)32)13-18-5-4-12-33-18/h2-12,20,28H,13-15H2,1H3/t20-,26-/m0/s1
• InChIKey: SERDFHHGTIOHEU-FNZWTVRRSA-N
• XLogP: 4.76
• TPSA: 69.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.38
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 6573523) is (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is C[C@]12C(=O)N(Cc3ccco3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12.

What is the InChIKey of (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is SERDFHHGTIOHEU-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-26-24-23(19-6-2-3-7-21(19)28-24)20(16-8-10-17(27)11-9-16)14-30(26)22(31)15-29(25(26)32)13-18-5-4-12-33-18/h2-12,20,28H,13-15H2,1H3/t20-,26-/m0/s1.

What are the key properties of (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 504.38 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-(4-bromophenyl)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 6573523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).