4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid

C26H29NO4 — CID 10136868

IUPAC4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCOCC1
InChIInChI=1S/C26H29NO4/c28-25(29)26(11-15-30-16-12-26)18-27-13-9-19(10-14-27)24-21-6-2-1-5-20(21)17-31-23-8-4-3-7-22(23)24/h1-8H,9-18H2,(H,28,29)
InChIKeyOWVWXPDATHLXIH-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.36
Rot. Bonds3

About 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid

4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 10136868) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID10136868
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCOCC1
InChIInChI=1S/C26H29NO4/c28-25(29)26(11-15-30-16-12-26)18-27-13-9-19(10-14-27)24-21-6-2-1-5-20(21)17-31-23-8-4-3-7-22(23)24/h1-8H,9-18H2,(H,28,29)
InChIKeyOWVWXPDATHLXIH-UHFFFAOYSA-N
XLogP4.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 10367338
2-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethoxy]acetic acid;hydrochloride
CID 67914042
1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 143131776
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
3-[4-(2-cyano-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoic acid;hydrate
CID 159876362
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
CID 58820396
3-[4-[2-(2-hydroxyethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]piperidin-1-yl]propanoic acid
CID 10178685
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541595
3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid;1-[[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;3-[4-(8-fluoro-2,9-dimethoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid;1-[[4-(8-fluoro-2,9-dimethoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 162220620
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904
methyl 5-[4-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-3,3-dimethylpentanoate
CID 71020451

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid (CID 10136868) is 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(CN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCOCC1.
What is the InChIKey of 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is OWVWXPDATHLXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-25(29)26(11-15-30-16-12-26)18-27-13-9-19(10-14-27)24-21-6-2-1-5-20(21)17-31-23-8-4-3-7-22(23)24/h1-8H,9-18H2,(H,28,29).
What are the key properties of 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid?
4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 10136868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).