3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one

C21H20ClFN2O3 — CID 140568160

IUPAC3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1cccc(-c3ccc(F)cc3Cl)c1)=C2O
InChIInChI=1S/C21H20ClFN2O3/c1-28-25-9-7-21(8-10-25)19(26)18(20(27)24-21)14-4-2-3-13(11-14)16-6-5-15(23)12-17(16)22/h2-6,11-12,26H,7-10H2,1H3,(H,24,27)
InChIKeyNRIYCWIPAJHWFN-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.94
Rot. Bonds3

About 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one

3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 140568160) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID140568160
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1cccc(-c3ccc(F)cc3Cl)c1)=C2O
InChIInChI=1S/C21H20ClFN2O3/c1-28-25-9-7-21(8-10-25)19(26)18(20(27)24-21)14-4-2-3-13(11-14)16-6-5-15(23)12-17(16)22/h2-6,11-12,26H,7-10H2,1H3,(H,24,27)
InChIKeyNRIYCWIPAJHWFN-UHFFFAOYSA-N
XLogP3.94
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 67389923
3-[3-(4-fluorophenyl)-2,6-dimethylphenyl]-8-methoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 123199500
3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 71492562
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 59614606
3-(2-chloro-4-fluorophenyl)benzaldehyde
CID 50998586
5-(2-chloro-4-fluorophenyl)-2-methylbenzoic acid
CID 113324877
1-[3-(4-chloro-2,6-dimethylphenyl)-8-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl]ethyl hydrogen carbonate
CID 142313818
2-[3-(2-chloro-4-fluorophenyl)phenyl]acetic acid
CID 155508313
3-[3-(4-fluorophenyl)-6-methyl-2-sulfanylphenyl]-4-hydroxy-8-oxa-1-azaspiro[4.5]dec-3-en-2-one
CID 138582341
3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 169451318
3-(2,4-dichlorophenyl)-4-hydroxy-7,9-dioxa-1-azaspiro[4.5]dec-3-en-2-one
CID 59945447
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 67376522

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 140568160) is 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)NC(=O)C(c1cccc(-c3ccc(F)cc3Cl)c1)=C2O.
What is the InChIKey of 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is NRIYCWIPAJHWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-28-25-9-7-21(8-10-25)19(26)18(20(27)24-21)14-4-2-3-13(11-14)16-6-5-15(23)12-17(16)22/h2-6,11-12,26H,7-10H2,1H3,(H,24,27).
What are the key properties of 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 402.85 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-4-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 140568160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).