1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione

C18H22FNO4 — CID 70717810

IUPAC1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)c1ccc(F)cc1
InChIInChI=1S/C18H22FNO4/c19-13-3-1-12(2-4-13)14(21)5-6-17(24)20-9-7-18(8-10-20)15(22)11-16(18)23/h1-4,15-16,22-23H,5-11H2/t15-,16+
InChIKeyZNOXYVIWPQEYMI-IYBDPMFKSA-N
MW335.38 g/mol
LogP1.52
Rot. Bonds4

About 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione

1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione (PubChem CID 70717810) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
PubChem CID70717810
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)c1ccc(F)cc1
InChIInChI=1S/C18H22FNO4/c19-13-3-1-12(2-4-13)14(21)5-6-17(24)20-9-7-18(8-10-20)15(22)11-16(18)23/h1-4,15-16,22-23H,5-11H2/t15-,16+
InChIKeyZNOXYVIWPQEYMI-IYBDPMFKSA-N
XLogP1.52
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899
7-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70738862
1-(4-fluorophenyl)-4-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butane-1,4-dione
CID 70718148
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 120655919
1-(4-fluorophenyl)-4-[(5R)-2-oxa-9-azaspiro[4.5]decan-9-yl]butane-1,4-dione
CID 97151104
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
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1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 91764252
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione (CID 70717810) is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O)c1ccc(F)cc1.
What is the InChIKey of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione?
The InChIKey is ZNOXYVIWPQEYMI-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H22FNO4/c19-13-3-1-12(2-4-13)14(21)5-6-17(24)20-9-7-18(8-10-20)15(22)11-16(18)23/h1-4,15-16,22-23H,5-11H2/t15-,16+.
What are the key properties of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione?
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione has a molecular weight of 335.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(4-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 70717810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).