11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

C28H29NO4S — CID 67824297

About 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 67824297) has the molecular formula C28H29NO4S and a molecular weight of 475.61 g/mol. Its IUPAC name is 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
• PubChem CID: 67824297
• Molecular Formula: C28H29NO4S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.18
• IUPAC Name: 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(SCCN1CCC(O)(c3ccccc3)CC1)c1ccccc1CO2
• InChI: InChI=1S/C28H29NO4S/c30-27(31)20-10-11-25-24(18-20)26(23-9-5-4-6-21(23)19-33-25)34-17-16-29-14-12-28(32,13-15-29)22-7-2-1-3-8-22/h1-11,18,26,32H,12-17,19H2,(H,30,31)
• InChIKey: UPJBLENNRJMXMT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?

The IUPAC name of 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 67824297) is 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

What is the SMILES notation for 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?

The canonical SMILES for 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCN1CCC(O)(c3ccccc3)CC1)c1ccccc1CO2.

What is the InChIKey of 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?

The InChIKey is UPJBLENNRJMXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S/c30-27(31)20-10-11-25-24(18-20)26(23-9-5-4-6-21(23)19-33-25)34-17-16-29-14-12-28(32,13-15-29)22-7-2-1-3-8-22/h1-11,18,26,32H,12-17,19H2,(H,30,31).

What are the key properties of 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?

11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 475.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 67824297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).