4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol

C26H33FN4O5S — CID 66930804

IUPAC4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cnoc2)S(O)(O)N3c2cccc(F)c2)ccc1O
InChIInChI=1S/C26H33FN4O5S/c1-18(2)36-25-11-20(7-8-24(25)32)15-29-10-9-26(13-19(29)3)17-30(23-14-28-35-16-23)37(33,34)31(26)22-6-4-5-21(27)12-22/h4-8,11-12,14,16,18-19,32-34H,9-10,13,15,17H2,1-3H3/t19-,26+/m0/s1
InChIKeyDGBMJHHWNDODKQ-AFMDSPMNSA-N
MW532.64 g/mol
LogP5.64
Rot. Bonds6

About 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol

4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol (PubChem CID 66930804) has the molecular formula C26H33FN4O5S and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol.

Molecular Properties

Compound Name4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
PubChem CID66930804
Molecular FormulaC26H33FN4O5S
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
SMILESCC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cnoc2)S(O)(O)N3c2cccc(F)c2)ccc1O
InChIInChI=1S/C26H33FN4O5S/c1-18(2)36-25-11-20(7-8-24(25)32)15-29-10-9-26(13-19(29)3)17-30(23-14-28-35-16-23)37(33,34)31(26)22-6-4-5-21(27)12-22/h4-8,11-12,14,16,18-19,32-34H,9-10,13,15,17H2,1-3H3/t19-,26+/m0/s1
InChIKeyDGBMJHHWNDODKQ-AFMDSPMNSA-N
XLogP5.64
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol with MolForge

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Related Compounds

4-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-3-(1,2-oxazol-4-yl)-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
CID 66930807
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 57475556
4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]-2-propan-2-yloxyphenol
CID 151020547
(5R,7S)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-propan-2-yloxyphenyl)methyl]-3,7-dimethyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58432822
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
6-[[(5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decan-8-yl]methyl]-4-propan-2-yloxypyridin-3-ol
CID 53483019
(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
4-(2-fluorophenyl)-6-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-3,7-dimethyl-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]pyridin-3-ol
CID 66930511
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)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(5S,7R)-1-(3-fluorophenyl)-8-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67405084
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
The IUPAC name of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol (CID 66930804) is 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol.
What is the SMILES notation for 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
The canonical SMILES for 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol is CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(c2cnoc2)S(O)(O)N3c2cccc(F)c2)ccc1O.
What is the InChIKey of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
The InChIKey is DGBMJHHWNDODKQ-AFMDSPMNSA-N. The full InChI is InChI=1S/C26H33FN4O5S/c1-18(2)36-25-11-20(7-8-24(25)32)15-29-10-9-26(13-19(29)3)17-30(23-14-28-35-16-23)37(33,34)31(26)22-6-4-5-21(27)12-22/h4-8,11-12,14,16,18-19,32-34H,9-10,13,15,17H2,1-3H3/t19-,26+/m0/s1.
What are the key properties of 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol?
4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol has a molecular weight of 532.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R,7S)-1-(3-fluorophenyl)-2,2-dihydroxy-7-methyl-3-(1,2-oxazol-4-yl)-2λ4-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol is sourced from PubChem (CID 66930804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).