2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride

C19H30Cl2N2O — CID 154900197

About 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride

2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride (PubChem CID 154900197) has the molecular formula C19H30Cl2N2O and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride.

Molecular Properties

• Compound Name: 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride
• PubChem CID: 154900197
• Molecular Formula: C19H30Cl2N2O
• Molecular Weight: 373.37 g/mol
• Exact Mass: 372.17
• IUPAC Name: 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride
• SMILES: Cl.Cl.c1ccc2c(c1)CC(CN1CCC3(CCNCC3)C1)CCO2
• InChI: InChI=1S/C19H28N2O.2ClH/c1-2-4-18-17(3-1)13-16(5-12-22-18)14-21-11-8-19(15-21)6-9-20-10-7-19;;/h1-4,16,20H,5-15H2;2*1H
• InChIKey: UOMCLGSLLQKYHS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.37
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride?

The IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride (CID 154900197) is 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride.

What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride?

The canonical SMILES for 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride is Cl.Cl.c1ccc2c(c1)CC(CN1CCC3(CCNCC3)C1)CCO2.

What is the InChIKey of 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride?

The InChIKey is UOMCLGSLLQKYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O.2ClH/c1-2-4-18-17(3-1)13-16(5-12-22-18)14-21-11-8-19(15-21)6-9-20-10-7-19;;/h1-4,16,20H,5-15H2;2*1H.

What are the key properties of 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride?

2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride has a molecular weight of 373.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,8-diazaspiro[4.5]decane;dihydrochloride is sourced from PubChem (CID 154900197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).