9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

C22H27ClFN3O2 — CID 126744952

About 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride

9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 126744952) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

• Compound Name: 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
• PubChem CID: 126744952
• Molecular Formula: C22H27ClFN3O2
• Molecular Weight: 419.93 g/mol
• Exact Mass: 419.18
• IUPAC Name: 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride
• SMILES: CC1OC2(CCN(CCc3ncccc3F)CC2)CN(c2ccccc2)C1=O.Cl
• InChI: InChI=1S/C22H26FN3O2.ClH/c1-17-21(27)26(18-6-3-2-4-7-18)16-22(28-17)10-14-25(15-11-22)13-9-20-19(23)8-5-12-24-20;/h2-8,12,17H,9-11,13-16H2,1H3;1H
• InChIKey: ZMHJELFJSOIKAX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.93
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

The IUPAC name of 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 126744952) is 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

What is the SMILES notation for 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

The canonical SMILES for 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is CC1OC2(CCN(CCc3ncccc3F)CC2)CN(c2ccccc2)C1=O.Cl.

What is the InChIKey of 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

The InChIKey is ZMHJELFJSOIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.ClH/c1-17-21(27)26(18-6-3-2-4-7-18)16-22(28-17)10-14-25(15-11-22)13-9-20-19(23)8-5-12-24-20;/h2-8,12,17H,9-11,13-16H2,1H3;1H.

What are the key properties of 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride?

9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(3-fluoro-2-pyridinyl)ethyl]-2-methyl-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 126744952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).