4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one

C20H28FNO3 — CID 72932016

IUPAC4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCCc1ccc(F)cc1)CC2
InChIInChI=1S/C20H28FNO3/c1-19(25-2)14-17(23)20(19)10-12-22(13-11-20)18(24)5-3-4-15-6-8-16(21)9-7-15/h6-9,17,23H,3-5,10-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyUGADFZIBNYHZJJ-MJGOQNOKSA-N
MW349.45 g/mol
LogP2.93
Rot. Bonds5

About 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one

4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one (PubChem CID 72932016) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one
PubChem CID72932016
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Name4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCCc1ccc(F)cc1)CC2
InChIInChI=1S/C20H28FNO3/c1-19(25-2)14-17(23)20(19)10-12-22(13-11-20)18(24)5-3-4-15-6-8-16(21)9-7-15/h6-9,17,23H,3-5,10-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyUGADFZIBNYHZJJ-MJGOQNOKSA-N
XLogP2.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one?
The IUPAC name of 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one (CID 72932016) is 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)CCCc1ccc(F)cc1)CC2.
What is the InChIKey of 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one?
The InChIKey is UGADFZIBNYHZJJ-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-19(25-2)14-17(23)20(19)10-12-22(13-11-20)18(24)5-3-4-15-6-8-16(21)9-7-15/h6-9,17,23H,3-5,10-14H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one?
4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one has a molecular weight of 349.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one is sourced from PubChem (CID 72932016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).