(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

C24H32FN3O3S — CID 66930459

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCC(C)COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C24H32FN3O3S/c1-18(2)16-31-23-9-4-6-20(12-23)15-27-11-10-24(14-19(27)3)17-26-32(29,30)28(24)22-8-5-7-21(25)13-22/h4-9,12-13,18-19,26H,10-11,14-17H2,1-3H3/t19-,24+/m0/s1
InChIKeyGXSVXHVEJOLLKJ-YADARESESA-N
MW461.60 g/mol
LogP3.94
Rot. Bonds6

About (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930459) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930459
Molecular FormulaC24H32FN3O3S
Molecular Weight461.60 g/mol
Exact Mass461.21
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCC(C)COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C24H32FN3O3S/c1-18(2)16-31-23-9-4-6-20(12-23)15-27-11-10-24(14-19(27)3)17-26-32(29,30)28(24)22-8-5-7-21(25)13-22/h4-9,12-13,18-19,26H,10-11,14-17H2,1-3H3/t19-,24+/m0/s1
InChIKeyGXSVXHVEJOLLKJ-YADARESESA-N
XLogP3.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (CID 66930459) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CC(C)COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is GXSVXHVEJOLLKJ-YADARESESA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-18(2)16-31-23-9-4-6-20(12-23)15-27-11-10-24(14-19(27)3)17-26-32(29,30)28(24)22-8-5-7-21(25)13-22/h4-9,12-13,18-19,26H,10-11,14-17H2,1-3H3/t19-,24+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 461.60 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylpropoxy)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).