(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one

C22H26FN3O2 — CID 118293835

About (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one

(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 118293835) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

• Compound Name: (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
• PubChem CID: 118293835
• Molecular Formula: C22H26FN3O2
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.20
• IUPAC Name: (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
• SMILES: CCOc1ccc(F)c(-c2ccnc([C@@H]3CC[C@@]4(CCN(C)C4=O)N3)c2C)c1
• InChI: InChI=1S/C22H26FN3O2/c1-4-28-15-5-6-18(23)17(13-15)16-8-11-24-20(14(16)2)19-7-9-22(25-19)10-12-26(3)21(22)27/h5-6,8,11,13,19,25H,4,7,9-10,12H2,1-3H3/t19-,22-/m0/s1
• InChIKey: MYGDFSGVNXCMDF-UGKGYDQZSA-N
• XLogP: 3.62
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?

The IUPAC name of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (CID 118293835) is (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.

What is the SMILES notation for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?

The canonical SMILES for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is CCOc1ccc(F)c(-c2ccnc([C@@H]3CC[C@@]4(CCN(C)C4=O)N3)c2C)c1.

What is the InChIKey of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?

The InChIKey is MYGDFSGVNXCMDF-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-4-28-15-5-6-18(23)17(13-15)16-8-11-24-20(14(16)2)19-7-9-22(25-19)10-12-26(3)21(22)27/h5-6,8,11,13,19,25H,4,7,9-10,12H2,1-3H3/t19-,22-/m0/s1.

What are the key properties of (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?

(2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 383.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-[4-(5-ethoxy-2-fluorophenyl)-3-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 118293835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).