4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol

C24H31FN2O4S — CID 57475556

About 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol

4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol (PubChem CID 57475556) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol.

Molecular Properties

• Compound Name: 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
• PubChem CID: 57475556
• Molecular Formula: C24H31FN2O4S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.20
• IUPAC Name: 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
• SMILES: CC(C)Oc1cc(CN2CC[C@]3(C=CS(O)(O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O
• InChI: InChI=1S/C24H31FN2O4S/c1-17(2)31-23-13-19(7-8-22(23)28)16-26-11-9-24(15-18(26)3)10-12-32(29,30)27(24)21-6-4-5-20(25)14-21/h4-8,10,12-14,17-18,28-30H,9,11,15-16H2,1-3H3/t18-,24-/m0/s1
• InChIKey: SEZAEMJVXZFITO-UUOWRZLLSA-N
• XLogP: 5.74
• TPSA: 76.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol?

The IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol (CID 57475556) is 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol.

What is the SMILES notation for 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol?

The canonical SMILES for 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CN2CC[C@]3(C=CS(O)(O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O.

What is the InChIKey of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol?

The InChIKey is SEZAEMJVXZFITO-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-17(2)31-23-13-19(7-8-22(23)28)16-26-11-9-24(15-18(26)3)10-12-32(29,30)27(24)21-6-4-5-20(25)14-21/h4-8,10,12-14,17-18,28-30H,9,11,15-16H2,1-3H3/t18-,24-/m0/s1.

What are the key properties of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol?

4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol has a molecular weight of 462.59 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 57475556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).