(1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H29ClN2O2 — CID 7687213

About (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7687213) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7687213
• Molecular Formula: C26H29ClN2O2
• Molecular Weight: 436.98 g/mol
• Exact Mass: 436.19
• IUPAC Name: (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(/C=C/c3ccc(Cl)cc3)ccc(=O)n1C2
• InChI: InChI=1S/C26H29ClN2O2/c27-23-11-7-18(8-12-23)6-9-20-10-13-24(30)29-16-19-14-22(25(20)29)17-28(15-19)26(31)21-4-2-1-3-5-21/h6-13,19,21-22H,1-5,14-17H2/b9-6+/t19-,22+/m0/s1
• InChIKey: QMNISLAOZDLMIL-ZORGVRQLSA-N
• XLogP: 5.20
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7687213) is (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(/C=C/c3ccc(Cl)cc3)ccc(=O)n1C2.

What is the InChIKey of (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QMNISLAOZDLMIL-ZORGVRQLSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c27-23-11-7-18(8-12-23)6-9-20-10-13-24(30)29-16-19-14-22(25(20)29)17-28(15-19)26(31)21-4-2-1-3-5-21/h6-13,19,21-22H,1-5,14-17H2/b9-6+/t19-,22+/m0/s1.

What are the key properties of (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 436.98 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7687213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).