7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid

C22H23NO3 — CID 18472235

IUPAC7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
SMILESO=C(O)C1=Cc2cc(-c3ccc(N4CCCCC4)cc3)ccc2OCC1
InChIInChI=1S/C22H23NO3/c24-22(25)18-10-13-26-21-9-6-17(14-19(21)15-18)16-4-7-20(8-5-16)23-11-2-1-3-12-23/h4-9,14-15H,1-3,10-13H2,(H,24,25)
InChIKeyVDAZRQVBEIERHG-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.59
Rot. Bonds3

About 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid

7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid (PubChem CID 18472235) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
PubChem CID18472235
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
SMILESO=C(O)C1=Cc2cc(-c3ccc(N4CCCCC4)cc3)ccc2OCC1
InChIInChI=1S/C22H23NO3/c24-22(25)18-10-13-26-21-9-6-17(14-19(21)15-18)16-4-7-20(8-5-16)23-11-2-1-3-12-23/h4-9,14-15H,1-3,10-13H2,(H,24,25)
InChIKeyVDAZRQVBEIERHG-UHFFFAOYSA-N
XLogP4.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
CID 18472413
N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide
CID 173087134
7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22329325
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
3-(4-piperidin-1-ylphenyl)benzamide
CID 68760605
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 143836364
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
4-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
CID 175826242

Frequently Asked Questions

What is the IUPAC name of 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The IUPAC name of 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid (CID 18472235) is 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The canonical SMILES for 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid is O=C(O)C1=Cc2cc(-c3ccc(N4CCCCC4)cc3)ccc2OCC1.
What is the InChIKey of 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The InChIKey is VDAZRQVBEIERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)18-10-13-26-21-9-6-17(14-19(21)15-18)16-4-7-20(8-5-16)23-11-2-1-3-12-23/h4-9,14-15H,1-3,10-13H2,(H,24,25).
What are the key properties of 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 18472235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).