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

C28H29NO3S — CID 10049865

IUPAC11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCC(c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C28H29NO3S/c30-28(31)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)19-32-26)33-17-16-29-14-12-21(13-15-29)20-6-2-1-3-7-20/h1-11,18,21,27H,12-17,19H2,(H,30,31)
InChIKeyRUJJCYQAYAXDRK-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.98
Rot. Bonds6

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

11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (PubChem CID 10049865) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.

Molecular Properties

Compound Name11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
PubChem CID10049865
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(SCCN1CCC(c3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C28H29NO3S/c30-28(31)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)19-32-26)33-17-16-29-14-12-21(13-15-29)20-6-2-1-3-7-20/h1-11,18,21,27H,12-17,19H2,(H,30,31)
InChIKeyRUJJCYQAYAXDRK-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The IUPAC name of 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid (CID 10049865) is 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid.
What is the SMILES notation for 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The canonical SMILES for 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(SCCN1CCC(c3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
The InChIKey is RUJJCYQAYAXDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c30-28(31)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)19-32-26)33-17-16-29-14-12-21(13-15-29)20-6-2-1-3-7-20/h1-11,18,21,27H,12-17,19H2,(H,30,31).
What are the key properties of 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid?
11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid has a molecular weight of 459.61 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid is sourced from PubChem (CID 10049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).