7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one

C22H22ClFN2O2 — CID 123966962

IUPAC7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(=O)N1CCC2(CC(Cc3ccc(-c4cc(Cl)ccc4F)cc3)NC2=O)C1
InChIInChI=1S/C22H22ClFN2O2/c1-14(27)26-9-8-22(13-26)12-18(25-21(22)28)10-15-2-4-16(5-3-15)19-11-17(23)6-7-20(19)24/h2-7,11,18H,8-10,12-13H2,1H3,(H,25,28)
InChIKeyPYWOWIRKFPUXJG-UHFFFAOYSA-N
MW400.88 g/mol
LogP3.82
Rot. Bonds3

About 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one

7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 123966962) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID123966962
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(=O)N1CCC2(CC(Cc3ccc(-c4cc(Cl)ccc4F)cc3)NC2=O)C1
InChIInChI=1S/C22H22ClFN2O2/c1-14(27)26-9-8-22(13-26)12-18(25-21(22)28)10-15-2-4-16(5-3-15)19-11-17(23)6-7-20(19)24/h2-7,11,18H,8-10,12-13H2,1H3,(H,25,28)
InChIKeyPYWOWIRKFPUXJG-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 123975471
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxamide
CID 123905023
acetyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
CID 130467208
1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 118253960
3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one
CID 167042346
[(5R)-3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
CID 126657223
[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-[2-(methylideneamino)ethyl]-2-oxopyrrolidin-3-yl]methyl methanesulfonate
CID 163482381
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130447043
1-[(3S)-3-[(4-chlorophenyl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 124994566
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 167042252
(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130408110
tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate
CID 118260948

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 123966962) is 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one is CC(=O)N1CCC2(CC(Cc3ccc(-c4cc(Cl)ccc4F)cc3)NC2=O)C1.
What is the InChIKey of 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is PYWOWIRKFPUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-14(27)26-9-8-22(13-26)12-18(25-21(22)28)10-15-2-4-16(5-3-15)19-11-17(23)6-7-20(19)24/h2-7,11,18H,8-10,12-13H2,1H3,(H,25,28).
What are the key properties of 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one?
7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 400.88 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 123966962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).