1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone

C25H30FNO3 — CID 110154758

IUPAC1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCC(C)[C@@H]1C[C@@]2(CCCN2C(=O)Cc2cccc(O)c2)CO[C@H]1c1cccc(F)c1
InChIInChI=1S/C25H30FNO3/c1-17(2)22-15-25(16-30-24(22)19-7-4-8-20(26)14-19)10-5-11-27(25)23(29)13-18-6-3-9-21(28)12-18/h3-4,6-9,12,14,17,22,24,28H,5,10-11,13,15-16H2,1-2H3/t22-,24-,25-/m0/s1
InChIKeyCFKBRPMUGYMJMK-HVCNVCAESA-N
MW411.52 g/mol
LogP4.87
Rot. Bonds4

About 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone

1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 110154758) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID110154758
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Name1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCC(C)[C@@H]1C[C@@]2(CCCN2C(=O)Cc2cccc(O)c2)CO[C@H]1c1cccc(F)c1
InChIInChI=1S/C25H30FNO3/c1-17(2)22-15-25(16-30-24(22)19-7-4-8-20(26)14-19)10-5-11-27(25)23(29)13-18-6-3-9-21(28)12-18/h3-4,6-9,12,14,17,22,24,28H,5,10-11,13,15-16H2,1-2H3/t22-,24-,25-/m0/s1
InChIKeyCFKBRPMUGYMJMK-HVCNVCAESA-N
XLogP4.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone with MolForge

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Related Compounds

N-[2-[(5S,7S,8R)-8-(4-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]acetamide
CID 110154675
5-[[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 110154927
2-(3-hydroxyphenyl)-1-(9-oxa-6-azaspiro[4.5]decan-6-yl)ethanone
CID 75518815
9-(2-hydroxyethyl)-1-[2-(3-hydroxyphenyl)acetyl]-1,9-diazaspiro[4.5]decan-10-one
CID 157019313
2-(3-hydroxyphenyl)-1-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)ethanone
CID 131679295
1-[2-(3-fluorophenyl)acetyl]-2,2-dimethylpiperidin-3-one
CID 115269279
1-[3-(3-fluorophenyl)propanoyl]-9-propan-2-yl-1,9-diazaspiro[4.5]decan-10-one
CID 162632415
1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 110154757
2-(3-hydroxyphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 62735027
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63596909
1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-9-propan-2-yl-1,9-diazaspiro[4.5]decan-10-one
CID 162629332
2-(3-hydroxyphenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61399745

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 110154758) is 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone is CC(C)[C@@H]1C[C@@]2(CCCN2C(=O)Cc2cccc(O)c2)CO[C@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is CFKBRPMUGYMJMK-HVCNVCAESA-N. The full InChI is InChI=1S/C25H30FNO3/c1-17(2)22-15-25(16-30-24(22)19-7-4-8-20(26)14-19)10-5-11-27(25)23(29)13-18-6-3-9-21(28)12-18/h3-4,6-9,12,14,17,22,24,28H,5,10-11,13,15-16H2,1-2H3/t22-,24-,25-/m0/s1.
What are the key properties of 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 411.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S,8R)-8-(3-fluorophenyl)-7-propan-2-yl-9-oxa-1-azaspiro[4.5]decan-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 110154758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).