8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C34H39ClFN3O3 — CID 67368758

About 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67368758) has the molecular formula C34H39ClFN3O3 and a molecular weight of 592.16 g/mol. Its IUPAC name is 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 67368758
• Molecular Formula: C34H39ClFN3O3
• Molecular Weight: 592.16 g/mol
• Exact Mass: 591.27
• IUPAC Name: 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: COc1ccc(CN2CCC3(CCN(C(C(=O)c4ccccc4F)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl
• InChI: InChI=1S/C34H38FN3O3.ClH/c1-41-26-13-11-24(12-14-26)23-38-20-17-34(33(38)40)15-18-37(19-16-34)31(32(39)27-9-5-6-10-30(27)35)29-22-36-21-28(29)25-7-3-2-4-8-25;/h2-14,28-29,31,36H,15-23H2,1H3;1H/t28-,29-,31?;/m1./s1
• InChIKey: CFNIXRYWUFSWJS-DOTIKYIDSA-N
• XLogP: 5.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.16
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The IUPAC name of 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67368758) is 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

What is the SMILES notation for 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The canonical SMILES for 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is COc1ccc(CN2CCC3(CCN(C(C(=O)c4ccccc4F)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl.

What is the InChIKey of 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The InChIKey is CFNIXRYWUFSWJS-DOTIKYIDSA-N. The full InChI is InChI=1S/C34H38FN3O3.ClH/c1-41-26-13-11-24(12-14-26)23-38-20-17-34(33(38)40)15-18-37(19-16-34)31(32(39)27-9-5-6-10-30(27)35)29-22-36-21-28(29)25-7-3-2-4-8-25;/h2-14,28-29,31,36H,15-23H2,1H3;1H/t28-,29-,31?;/m1./s1.

What are the key properties of 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 592.16 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(2-fluorophenyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67368758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).