1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride

C28H34ClNO3 — CID 10367338

About 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride

1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10367338) has the molecular formula C28H34ClNO3 and a molecular weight of 468.04 g/mol. Its IUPAC name is 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 10367338
• Molecular Formula: C28H34ClNO3
• Molecular Weight: 468.04 g/mol
• Exact Mass: 467.22
• IUPAC Name: 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1(CCN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCCCC1
• InChI: InChI=1S/C28H33NO3.ClH/c30-27(31)28(14-6-1-7-15-28)16-19-29-17-12-21(13-18-29)26-23-9-3-2-8-22(23)20-32-25-11-5-4-10-24(25)26;/h2-5,8-11H,1,6-7,12-20H2,(H,30,31);1H
• InChIKey: QNUQBEUZSRWZCI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.04
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10367338) is 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(CCN2CCC(=C3c4ccccc4COc4ccccc43)CC2)CCCCC1.

What is the InChIKey of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is QNUQBEUZSRWZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3.ClH/c30-27(31)28(14-6-1-7-15-28)16-19-29-17-12-21(13-18-29)26-23-9-3-2-8-22(23)20-32-25-11-5-4-10-24(25)26;/h2-5,8-11H,1,6-7,12-20H2,(H,30,31);1H.

What are the key properties of 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride?

1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]ethyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10367338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).