(2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one

C13H14BrFN2O — CID 86334216

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one
SMILESO=C1NC2(CCCC2)N[C@H]1c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O/c14-8-3-4-9(10(15)7-8)11-12(18)17-13(16-11)5-1-2-6-13/h3-4,7,11,16H,1-2,5-6H2,(H,17,18)/t11-/m0/s1
InChIKeyMIBWGOVZKOZNBP-NSHDSACASA-N
MW313.17 g/mol
LogP2.62
Rot. Bonds1

About (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one

(2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one (PubChem CID 86334216) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one
PubChem CID86334216
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one
SMILESO=C1NC2(CCCC2)N[C@H]1c1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O/c14-8-3-4-9(10(15)7-8)11-12(18)17-13(16-11)5-1-2-6-13/h3-4,7,11,16H,1-2,5-6H2,(H,17,18)/t11-/m0/s1
InChIKeyMIBWGOVZKOZNBP-NSHDSACASA-N
XLogP2.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
CID 86334224
3-(4-bromo-2-fluorophenyl)cyclobutan-1-one
CID 82974023
4-bromo-1-cyclobutyl-2-fluorobenzene
CID 130893148
4-bromo-1-cyclopentyl-2-fluorobenzene
CID 122471293
3-(4-bromo-2-fluorophenyl)-2,2-dimethylcyclobutan-1-one
CID 82972772
2-(4-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one;3-(4-bromophenyl)-1,4-diazaspiro[4.4]non-3-en-2-one
CID 158589829
(4S)-4-(4-bromo-2-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186201
(2R,5R)-2-(4-bromophenyl)-7-oxa-1,4-diazaspiro[4.4]nonan-3-one
CID 124583205
(1S)-2-(4-bromo-2-fluorophenyl)cyclohexan-1-ol
CID 70306555
5-(5-bromo-2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997078
1-(4-bromo-2-fluorophenyl)cyclopentan-1-amine
CID 83412154
3-(4-bromo-2-fluoroanilino)piperidine-2,6-dione
CID 172609781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one (CID 86334216) is (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one is O=C1NC2(CCCC2)N[C@H]1c1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
The InChIKey is MIBWGOVZKOZNBP-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrFN2O/c14-8-3-4-9(10(15)7-8)11-12(18)17-13(16-11)5-1-2-6-13/h3-4,7,11,16H,1-2,5-6H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one?
(2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one has a molecular weight of 313.17 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-1,4-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 86334216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).