2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid

C30H33NO3S — CID 10458170

IUPAC2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C30H33NO3S/c32-29(33)20-24-10-11-28-27(19-24)30(26-9-5-4-8-25(26)21-34-28)35-17-16-31-14-12-23(13-15-31)18-22-6-2-1-3-7-22/h1-11,19,23,30H,12-18,20-21H2,(H,32,33)
InChIKeyFBISNVSDOYEYSC-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.98
Rot. Bonds8

About 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid

2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 10458170) has the molecular formula C30H33NO3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID10458170
Molecular FormulaC30H33NO3S
Molecular Weight487.67 g/mol
Exact Mass487.22
IUPAC Name2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2
InChIInChI=1S/C30H33NO3S/c32-29(33)20-24-10-11-28-27(19-24)30(26-9-5-4-8-25(26)21-34-28)35-17-16-31-14-12-23(13-15-31)18-22-6-2-1-3-7-22/h1-11,19,23,30H,12-18,20-21H2,(H,32,33)
InChIKeyFBISNVSDOYEYSC-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid (CID 10458170) is 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid is O=C(O)Cc1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.
What is the InChIKey of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is FBISNVSDOYEYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3S/c32-29(33)20-24-10-11-28-27(19-24)30(26-9-5-4-8-25(26)21-34-28)35-17-16-31-14-12-23(13-15-31)18-22-6-2-1-3-7-22/h1-11,19,23,30H,12-18,20-21H2,(H,32,33).
What are the key properties of 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 487.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 10458170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).