1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide

C22H23Cl2N3O4 — CID 55925437

About 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide

1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 55925437) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
• PubChem CID: 55925437
• Molecular Formula: C22H23Cl2N3O4
• Molecular Weight: 464.35 g/mol
• Exact Mass: 463.11
• IUPAC Name: 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)CC1
• InChI: InChI=1S/C22H23Cl2N3O4/c23-16-2-3-19(25-13-16)26-22(29)15-4-6-27(7-5-15)20(28)12-14-10-17(24)21-18(11-14)30-8-1-9-31-21/h2-3,10-11,13,15H,1,4-9,12H2,(H,25,26,29)
• InChIKey: CGTIVUNXZYXTLK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.35
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

The IUPAC name of 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide (CID 55925437) is 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide is O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCCO3)CC1.

What is the InChIKey of 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

The InChIKey is CGTIVUNXZYXTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4/c23-16-2-3-19(25-13-16)26-22(29)15-4-6-27(7-5-15)20(28)12-14-10-17(24)21-18(11-14)30-8-1-9-31-21/h2-3,10-11,13,15H,1,4-9,12H2,(H,25,26,29).

What are the key properties of 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide?

1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 464.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 55925437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).