(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one

C20H20F2N2O — CID 90016940

IUPAC(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCN1CC[C@]2(CC[C@@H](c3cccc(-c4cc(F)cc(F)c4)c3)N2)C1=O
InChIInChI=1S/C20H20F2N2O/c1-24-8-7-20(19(24)25)6-5-18(23-20)14-4-2-3-13(9-14)15-10-16(21)12-17(22)11-15/h2-4,9-12,18,23H,5-8H2,1H3/t18-,20+/m0/s1
InChIKeyYABSITRBJULZGI-AZUAARDMSA-N
MW342.39 g/mol
LogP3.66
Rot. Bonds2

About (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one

(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 90016940) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID90016940
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCN1CC[C@]2(CC[C@@H](c3cccc(-c4cc(F)cc(F)c4)c3)N2)C1=O
InChIInChI=1S/C20H20F2N2O/c1-24-8-7-20(19(24)25)6-5-18(23-20)14-4-2-3-13(9-14)15-10-16(21)12-17(22)11-15/h2-4,9-12,18,23H,5-8H2,1H3/t18-,20+/m0/s1
InChIKeyYABSITRBJULZGI-AZUAARDMSA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-2-[3-(3-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 154061804
(2R,5R)-7-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90017031
(2S,5S)-7-methyl-2-[3-(4-methylthiophen-3-yl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90016770
(2R,5S)-2-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293817
(2R,5R)-7-ethyl-2-[3-(2-fluorophenyl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90016707
(2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 90016814
(2R,5S)-2-[4-(3-ethoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293879
(2R,5S)-9-methyl-2-[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,9-diazaspiro[4.5]decan-10-one;hydrochloride
CID 71621060
7-methyl-2-[4-(4-methylthiophen-3-yl)-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 78137015
(2R,5S)-2-[4-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293741
(2R,5S)-2-[4-[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293886
(2R,5R)-7-methyl-2-[4-(1-methylindol-4-yl)-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 71621212

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (CID 90016940) is (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is CN1CC[C@]2(CC[C@@H](c3cccc(-c4cc(F)cc(F)c4)c3)N2)C1=O.
What is the InChIKey of (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is YABSITRBJULZGI-AZUAARDMSA-N. The full InChI is InChI=1S/C20H20F2N2O/c1-24-8-7-20(19(24)25)6-5-18(23-20)14-4-2-3-13(9-14)15-10-16(21)12-17(22)11-15/h2-4,9-12,18,23H,5-8H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 342.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 90016940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).