11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid

C30H29NO3 — CID 142786289

About 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid

11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid (PubChem CID 142786289) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid
• PubChem CID: 142786289
• Molecular Formula: C30H29NO3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.21
• IUPAC Name: 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)OCc1ccccc1C2=C1CC2CCC(C1)N2CCc1ccccc1
• InChI: InChI=1S/C30H29NO3/c32-30(33)21-10-13-27-28(18-21)34-19-22-8-4-5-9-26(22)29(27)23-16-24-11-12-25(17-23)31(24)15-14-20-6-2-1-3-7-20/h1-10,13,18,24-25H,11-12,14-17,19H2,(H,32,33)
• InChIKey: ZQPVNPWJJPNKRS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid?

The IUPAC name of 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid (CID 142786289) is 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid.

What is the SMILES notation for 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid?

The canonical SMILES for 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid is O=C(O)c1ccc2c(c1)OCc1ccccc1C2=C1CC2CCC(C1)N2CCc1ccccc1.

What is the InChIKey of 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid?

The InChIKey is ZQPVNPWJJPNKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c32-30(33)21-10-13-27-28(18-21)34-19-22-8-4-5-9-26(22)29(27)23-16-24-11-12-25(17-23)31(24)15-14-20-6-2-1-3-7-20/h1-10,13,18,24-25H,11-12,14-17,19H2,(H,32,33).

What are the key properties of 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid?

11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid has a molecular weight of 451.57 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid is sourced from PubChem (CID 142786289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).