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

C28H23ClFN3O2 — CID 6573260

About (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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 6573260) has the molecular formula C28H23ClFN3O2 and a molecular weight of 487.96 g/mol. Its IUPAC name is (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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: 6573260
• Molecular Formula: C28H23ClFN3O2
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.15
• IUPAC Name: (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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(Cc3ccc(F)cc3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12
• InChI: InChI=1S/C28H23ClFN3O2/c1-28-26-25(21-4-2-3-5-23(21)31-26)22(18-8-10-19(29)11-9-18)15-33(28)24(34)16-32(27(28)35)14-17-6-12-20(30)13-7-17/h2-13,22,31H,14-16H2,1H3/t22-,28-/m0/s1
• InChIKey: QKMPUTZMPRIDII-DWACAAAGSA-N
• XLogP: 5.19
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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-chlorophenyl)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 6573260) is (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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(Cc3ccc(F)cc3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12.

What is the InChIKey of (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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 QKMPUTZMPRIDII-DWACAAAGSA-N. The full InChI is InChI=1S/C28H23ClFN3O2/c1-28-26-25(21-4-2-3-5-23(21)31-26)22(18-8-10-19(29)11-9-18)15-33(28)24(34)16-32(27(28)35)14-17-6-12-20(30)13-7-17/h2-13,22,31H,14-16H2,1H3/t22-,28-/m0/s1.

What are the key properties of (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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 487.96 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-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 6573260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).