(1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H22ClFN2O2 — CID 11911749

About (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11911749) has the molecular formula C26H22ClFN2O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11911749
• Molecular Formula: C26H22ClFN2O2
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.14
• IUPAC Name: (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2
• InChI: InChI=1S/C26H22ClFN2O2/c27-22-8-2-17(3-9-22)1-4-20-7-12-24-21-13-18(15-30(24)26(20)32)14-29(16-21)25(31)19-5-10-23(28)11-6-19/h1-12,18,21H,13-16H2/b4-1+/t18-,21+/m0/s1
• InChIKey: BZADVIVGQHZKBG-RUHNTQCHSA-N
• XLogP: 5.07
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11911749) is (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)c1ccc(/C=C/c3ccc(Cl)cc3)c(=O)n1C2.

What is the InChIKey of (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is BZADVIVGQHZKBG-RUHNTQCHSA-N. The full InChI is InChI=1S/C26H22ClFN2O2/c27-22-8-2-17(3-9-22)1-4-20-7-12-24-21-13-18(15-30(24)26(20)32)14-29(16-21)25(31)19-5-10-23(28)11-6-19/h1-12,18,21H,13-16H2/b4-1+/t18-,21+/m0/s1.

What are the key properties of (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 448.93 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[(E)-2-(4-chlorophenyl)ethenyl]-11-(4-fluorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11911749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).