(6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

C22H29FN4O2 — CID 96573148

About (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 96573148) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 96573148
• Molecular Formula: C22H29FN4O2
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.23
• IUPAC Name: (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: COc1ccc(CN2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c(F)c1
• InChI: InChI=1S/C22H29FN4O2/c1-29-19-4-3-17(20(23)11-19)13-26-9-2-7-22(14-26)8-5-21(28)27(15-22)10-6-18-12-24-16-25-18/h3-4,11-12,16H,2,5-10,13-15H2,1H3,(H,24,25)/t22-/m0/s1
• InChIKey: PNGUXZGKWLUHEG-QFIPXVFZSA-N
• XLogP: 3.00
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 96573148) is (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is COc1ccc(CN2CCC[C@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)c(F)c1.

What is the InChIKey of (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is PNGUXZGKWLUHEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-29-19-4-3-17(20(23)11-19)13-26-9-2-7-22(14-26)8-5-21(28)27(15-22)10-6-18-12-24-16-25-18/h3-4,11-12,16H,2,5-10,13-15H2,1H3,(H,24,25)/t22-/m0/s1.

What are the key properties of (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 400.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-[(2-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 96573148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).