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

C20H20ClFN2O — CID 90016814

IUPAC(2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCN1CC[C@]2(CC[C@@H](c3cc(-c4ccccc4F)ccc3Cl)N2)C1=O
InChIInChI=1S/C20H20ClFN2O/c1-24-11-10-20(19(24)25)9-8-18(23-20)15-12-13(6-7-16(15)21)14-4-2-3-5-17(14)22/h2-7,12,18,23H,8-11H2,1H3/t18-,20+/m0/s1
InChIKeyDHVGDZSPUBDGET-AZUAARDMSA-N
MW358.84 g/mol
LogP4.17
Rot. Bonds2

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

(2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (PubChem CID 90016814) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
PubChem CID90016814
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name(2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
SMILESCN1CC[C@]2(CC[C@@H](c3cc(-c4ccccc4F)ccc3Cl)N2)C1=O
InChIInChI=1S/C20H20ClFN2O/c1-24-11-10-20(19(24)25)9-8-18(23-20)15-12-13(6-7-16(15)21)14-4-2-3-5-17(14)22/h2-7,12,18,23H,8-11H2,1H3/t18-,20+/m0/s1
InChIKeyDHVGDZSPUBDGET-AZUAARDMSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5R)-7-ethyl-2-[3-(2-fluorophenyl)phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90016707
(2R,5S)-2-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293817
(2R,5S)-2-[3-(3-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 154061804
(2S,5R)-2-[3-(3,5-difluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 90016940
(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,5S)-2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118294024
(2R,5S)-2-[4-(2-chloro-5-methoxyphenyl)-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
CID 118293827
(2R,5S)-2-[4-[2-(fluoromethoxy)phenyl]-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 121426750
(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-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-6-methyl-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 118293869
(2R,5R)-7-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]-1,7-diazaspiro[4.4]nonan-6-one
CID 90017031
(2R,5S)-2-[4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one
CID 71586633

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one (CID 90016814) is (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is CN1CC[C@]2(CC[C@@H](c3cc(-c4ccccc4F)ccc3Cl)N2)C1=O.
What is the InChIKey of (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
The InChIKey is DHVGDZSPUBDGET-AZUAARDMSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c1-24-11-10-20(19(24)25)9-8-18(23-20)15-12-13(6-7-16(15)21)14-4-2-3-5-17(14)22/h2-7,12,18,23H,8-11H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one?
(2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one has a molecular weight of 358.84 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[2-chloro-5-(2-fluorophenyl)phenyl]-7-methyl-1,7-diazaspiro[4.4]nonan-6-one is sourced from PubChem (CID 90016814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).