(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

C21H24FN3O4S — CID 66930606

IUPAC(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESC[C@H]1CC2(CCN1C(=O)O)CN(Cc1ccccc1)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C21H24FN3O4S/c1-16-13-21(10-11-24(16)20(26)27)15-23(14-17-6-3-2-4-7-17)30(28,29)25(21)19-9-5-8-18(22)12-19/h2-9,12,16H,10-11,13-15H2,1H3,(H,26,27)/t16-,21?/m0/s1
InChIKeyRKOWQJFEDCYVJJ-BJQOMGFOSA-N
MW433.51 g/mol
LogP3.29
Rot. Bonds3

About (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid

(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 66930606) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID66930606
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESC[C@H]1CC2(CCN1C(=O)O)CN(Cc1ccccc1)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C21H24FN3O4S/c1-16-13-21(10-11-24(16)20(26)27)15-23(14-17-6-3-2-4-7-17)30(28,29)25(21)19-9-5-8-18(22)12-19/h2-9,12,16H,10-11,13-15H2,1H3,(H,26,27)/t16-,21?/m0/s1
InChIKeyRKOWQJFEDCYVJJ-BJQOMGFOSA-N
XLogP3.29
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 66930734
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
N-[4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
CID 66930819
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930555
4-chloro-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930830
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 68999832
2-(4-fluoro-2-methylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenol
CID 44515052
(5R,7S)-1-(3-fluorophenyl)-8-(1H-indol-3-ylmethyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930652
1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 71117238
4-cyclobutyl-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930659
4-(5-chlorothiophen-2-yl)-6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930501

Frequently Asked Questions

What is the IUPAC name of (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 66930606) is (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is C[C@H]1CC2(CCN1C(=O)O)CN(Cc1ccccc1)S(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is RKOWQJFEDCYVJJ-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-16-13-21(10-11-24(16)20(26)27)15-23(14-17-6-3-2-4-7-17)30(28,29)25(21)19-9-5-8-18(22)12-19/h2-9,12,16H,10-11,13-15H2,1H3,(H,26,27)/t16-,21?/m0/s1.
What are the key properties of (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid?
(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 66930606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).