2-ethoxy-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

C23H30FN3O4S — CID 66930736

IUPAC2-ethoxy-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
SMILESCCOc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIInChI=1S/C23H30FN3O4S/c1-4-31-22-12-18(8-9-21(22)28)15-26-11-10-23(14-17(26)2)16-25(3)32(29,30)27(23)20-7-5-6-19(24)13-20/h5-9,12-13,17,28H,4,10-11,14-16H2,1-3H3/t17-,23+/m0/s1
InChIKeyDEFLCPSFZIHYEF-GAJHUEQPSA-N
MW463.58 g/mol
LogP3.35
Rot. Bonds5

About 2-ethoxy-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

2-ethoxy-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 (PubChem CID 66930736) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-ethoxy-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.

Molecular Properties

Compound Name2-ethoxy-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
PubChem CID66930736
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name2-ethoxy-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
SMILESCCOc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O
InChIInChI=1S/C23H30FN3O4S/c1-4-31-22-12-18(8-9-21(22)28)15-26-11-10-23(14-17(26)2)16-25(3)32(29,30)27(23)20-7-5-6-19(24)13-20/h5-9,12-13,17,28H,4,10-11,14-16H2,1-3H3/t17-,23+/m0/s1
InChIKeyDEFLCPSFZIHYEF-GAJHUEQPSA-N
XLogP3.35
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-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?
The IUPAC name of 2-ethoxy-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 66930736) is 2-ethoxy-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.
What is the SMILES notation for 2-ethoxy-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?
The canonical SMILES for 2-ethoxy-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 is CCOc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O.
What is the InChIKey of 2-ethoxy-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?
The InChIKey is DEFLCPSFZIHYEF-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-4-31-22-12-18(8-9-21(22)28)15-26-11-10-23(14-17(26)2)16-25(3)32(29,30)27(23)20-7-5-6-19(24)13-20/h5-9,12-13,17,28H,4,10-11,14-16H2,1-3H3/t17-,23+/m0/s1.
What are the key properties of 2-ethoxy-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?
2-ethoxy-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 has a molecular weight of 463.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-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 is sourced from PubChem (CID 66930736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).