2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol

C29H35FN2O3S — CID 57475554

IUPAC2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
SMILESCCc1ccccc1-c1cc(CN2CC[C@]3(CCS(O)(O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O
InChIInChI=1S/C29H35FN2O3S/c1-3-23-7-4-5-10-26(23)27-17-22(11-12-28(27)33)20-31-15-13-29(19-21(31)2)14-16-36(34,35)32(29)25-9-6-8-24(30)18-25/h4-12,17-18,21,33-35H,3,13-16,19-20H2,1-2H3/t21-,29-/m0/s1
InChIKeyKNPUTNFDUJVUKS-LGGPFLRQSA-N
MW510.68 g/mol
LogP7.06
Rot. Bonds5

About 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol

2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol (PubChem CID 57475554) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol.

Molecular Properties

Compound Name2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
PubChem CID57475554
Molecular FormulaC29H35FN2O3S
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC Name2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol
SMILESCCc1ccccc1-c1cc(CN2CC[C@]3(CCS(O)(O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O
InChIInChI=1S/C29H35FN2O3S/c1-3-23-7-4-5-10-26(23)27-17-22(11-12-28(27)33)20-31-15-13-29(19-21(31)2)14-16-36(34,35)32(29)25-9-6-8-24(30)18-25/h4-12,17-18,21,33-35H,3,13-16,19-20H2,1-2H3/t21-,29-/m0/s1
InChIKeyKNPUTNFDUJVUKS-LGGPFLRQSA-N
XLogP7.06
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
The IUPAC name of 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol (CID 57475554) is 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol.
What is the SMILES notation for 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
The canonical SMILES for 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol is CCc1ccccc1-c1cc(CN2CC[C@]3(CCS(O)(O)N3c3cccc(F)c3)C[C@@H]2C)ccc1O.
What is the InChIKey of 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
The InChIKey is KNPUTNFDUJVUKS-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c1-3-23-7-4-5-10-26(23)27-17-22(11-12-28(27)33)20-31-15-13-29(19-21(31)2)14-16-36(34,35)32(29)25-9-6-8-24(30)18-25/h4-12,17-18,21,33-35H,3,13-16,19-20H2,1-2H3/t21-,29-/m0/s1.
What are the key properties of 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol?
2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol has a molecular weight of 510.68 g/mol, XLogP of 7.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]phenol is sourced from PubChem (CID 57475554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).