2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

C22H31FN2O3 — CID 45192111

About 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45192111) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

• Compound Name: 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• PubChem CID: 45192111
• Molecular Formula: C22H31FN2O3
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.23
• IUPAC Name: 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• SMILES: COc1ccc(F)c(CN2CCCC3(CCN(C(=O)CC(C)(C)C)C3)C2=O)c1
• InChI: InChI=1S/C22H31FN2O3/c1-21(2,3)13-19(26)25-11-9-22(15-25)8-5-10-24(20(22)27)14-16-12-17(28-4)6-7-18(16)23/h6-7,12H,5,8-11,13-15H2,1-4H3
• InChIKey: LWGSABDOTWVDPN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.50
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?

The IUPAC name of 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 45192111) is 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

What is the SMILES notation for 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?

The canonical SMILES for 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is COc1ccc(F)c(CN2CCCC3(CCN(C(=O)CC(C)(C)C)C3)C2=O)c1.

What is the InChIKey of 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?

The InChIKey is LWGSABDOTWVDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-21(2,3)13-19(26)25-11-9-22(15-25)8-5-10-24(20(22)27)14-16-12-17(28-4)6-7-18(16)23/h6-7,12H,5,8-11,13-15H2,1-4H3.

What are the key properties of 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one?

2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 390.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylbutanoyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45192111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).