11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N2O2 — CID 3466487

About 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3466487) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 3466487
• Molecular Formula: C21H24N2O2
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.18
• IUPAC Name: 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCC(C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-18(16-7-4-3-5-8-16)21(25)22-12-15-11-17(14-22)19-9-6-10-20(24)23(19)13-15/h3-10,15,17-18H,2,11-14H2,1H3
• InChIKey: VBXUEFAIPJPNBO-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3466487) is 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC(C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1.

What is the InChIKey of 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VBXUEFAIPJPNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-18(16-7-4-3-5-8-16)21(25)22-12-15-11-17(14-22)19-9-6-10-20(24)23(19)13-15/h3-10,15,17-18H,2,11-14H2,1H3.

What are the key properties of 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 336.44 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3466487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).