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

C23H30FN3O3S — CID 66930555

IUPAC(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCOc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C23H30FN3O3S/c1-4-30-22-10-5-7-19(13-22)16-26-12-11-23(15-18(26)2)17-25(3)31(28,29)27(23)21-9-6-8-20(24)14-21/h5-10,13-14,18H,4,11-12,15-17H2,1-3H3/t18-,23+/m0/s1
InChIKeyUWOBAAPPISWEKS-FDDCHVKYSA-N
MW447.58 g/mol
LogP3.64
Rot. Bonds5

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

(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide (PubChem CID 66930555) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.

Molecular Properties

Compound Name(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
PubChem CID66930555
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
SMILESCCOc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1
InChIInChI=1S/C23H30FN3O3S/c1-4-30-22-10-5-7-19(13-22)16-26-12-11-23(15-18(26)2)17-25(3)31(28,29)27(23)21-9-6-8-20(24)14-21/h5-10,13-14,18H,4,11-12,15-17H2,1-3H3/t18-,23+/m0/s1
InChIKeyUWOBAAPPISWEKS-FDDCHVKYSA-N
XLogP3.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(5R,7S)-8-[(5-ethoxy-1H-indol-3-yl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930647
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
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
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
(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
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
6-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-4-(trifluoromethoxy)pyridin-3-ol
CID 66930529
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-(5-propyl-4,5-dihydro-1,2-oxazol-3-yl)-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930622
(5R,7S)-8-[[5-(cyclopentylmethyl)-1,3-oxazol-4-yl]methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930728
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
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930597

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The IUPAC name of (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) is (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide.
What is the SMILES notation for (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The canonical SMILES for (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is CCOc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1.
What is the InChIKey of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
The InChIKey is UWOBAAPPISWEKS-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-4-30-22-10-5-7-19(13-22)16-26-12-11-23(15-18(26)2)17-25(3)31(28,29)27(23)21-9-6-8-20(24)14-21/h5-10,13-14,18H,4,11-12,15-17H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide?
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide has a molecular weight of 447.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide is sourced from PubChem (CID 66930555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).