3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C31H35F2N5O3 — CID 146627508

About 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 146627508) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• PubChem CID: 146627508
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
• SMILES: O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1cc(F)cc(F)c1
• InChI: InChI=1S/C31H35F2N5O3/c32-24-14-23(15-25(33)16-24)27-18-34-11-13-38(27)29(40)36-12-10-31(41,30(19-36)8-4-5-9-30)20-37-21-35-26(17-28(37)39)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,27,34,41H,4-5,8-13,18-20H2/t27?,31-/m1/s1
• InChIKey: YREPWTLQMVUUDR-SLJLDQLWSA-N
• XLogP: 3.95
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The IUPAC name of 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 146627508) is 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

What is the SMILES notation for 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The canonical SMILES for 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1c1cc(F)cc(F)c1.

What is the InChIKey of 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

The InChIKey is YREPWTLQMVUUDR-SLJLDQLWSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c32-24-14-23(15-25(33)16-24)27-18-34-11-13-38(27)29(40)36-12-10-31(41,30(19-36)8-4-5-9-30)20-37-21-35-26(17-28(37)39)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,27,34,41H,4-5,8-13,18-20H2/t27?,31-/m1/s1.

What are the key properties of 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?

3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 563.65 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10S)-7-[2-(3,5-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 146627508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).