(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one

C23H23F2NO3 — CID 58237379

IUPAC(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one
SMILESO=C(C[C@@H]1C[C@@H](O)C[C@@]2(CCN(c3cccc(F)c3)C2=O)C1)c1cccc(F)c1
InChIInChI=1S/C23H23F2NO3/c24-17-4-1-3-16(11-17)21(28)10-15-9-20(27)14-23(13-15)7-8-26(22(23)29)19-6-2-5-18(25)12-19/h1-6,11-12,15,20,27H,7-10,13-14H2/t15-,20+,23+/m0/s1
InChIKeyLDBURUFHLGKFDC-UYGSHGSRSA-N
MW399.44 g/mol
LogP4.12
Rot. Bonds4

About (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one

(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one (PubChem CID 58237379) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one
PubChem CID58237379
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one
SMILESO=C(C[C@@H]1C[C@@H](O)C[C@@]2(CCN(c3cccc(F)c3)C2=O)C1)c1cccc(F)c1
InChIInChI=1S/C23H23F2NO3/c24-17-4-1-3-16(11-17)21(28)10-15-9-20(27)14-23(13-15)7-8-26(22(23)29)19-6-2-5-18(25)12-19/h1-6,11-12,15,20,27H,7-10,13-14H2/t15-,20+,23+/m0/s1
InChIKeyLDBURUFHLGKFDC-UYGSHGSRSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[[(5S,7R,9S)-2-(3-fluorophenyl)-7-hydroxy-1-oxo-2-azaspiro[4.5]decan-9-yl]methyl]benzamide
CID 163789284
(5R,7S)-2-(3-fluorophenyl)-7-(2-oxo-2-pyridin-4-ylethyl)-2-azaspiro[4.5]decan-1-one
CID 58237246
2-(3-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074477
[(5R,9R)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-9-yl]azanide
CID 159176510
N-[(5S,7S)-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-7-yl]pyridine-4-carboxamide
CID 67108857
N-[(5S,7S)-2-[3-(dimethylamino)phenyl]-1-oxo-2-azaspiro[4.5]decan-7-yl]-3-fluorobenzamide
CID 58237136
methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 58237205
N-[(5R,7S)-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-7-yl]pyridine-2-carboxamide
CID 58237396
(5S,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylic acid;methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 158707593
8-(3-fluorobenzoyl)-2-(1-methylpyrazol-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 155901290
3-fluoro-N-[2-[3-(3-morpholin-4-ylpropyl)phenyl]-1-oxo-2-azaspiro[4.5]decan-7-yl]benzamide
CID 67108815
2-(cyclopropylmethylamino)-1-(3-fluorophenyl)ethanone
CID 116557703

Frequently Asked Questions

What is the IUPAC name of (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one (CID 58237379) is (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one is O=C(C[C@@H]1C[C@@H](O)C[C@@]2(CCN(c3cccc(F)c3)C2=O)C1)c1cccc(F)c1.
What is the InChIKey of (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one?
The InChIKey is LDBURUFHLGKFDC-UYGSHGSRSA-N. The full InChI is InChI=1S/C23H23F2NO3/c24-17-4-1-3-16(11-17)21(28)10-15-9-20(27)14-23(13-15)7-8-26(22(23)29)19-6-2-5-18(25)12-19/h1-6,11-12,15,20,27H,7-10,13-14H2/t15-,20+,23+/m0/s1.
What are the key properties of (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one?
(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one has a molecular weight of 399.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58237379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).