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

C21H20ClFN2O3 — CID 67389923

IUPAC3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1ccc(-c3ccc(Cl)cc3F)cc1)=C2O
InChIInChI=1S/C21H20ClFN2O3/c1-28-25-10-8-21(9-11-25)19(26)18(20(27)24-21)14-4-2-13(3-5-14)16-7-6-15(22)12-17(16)23/h2-7,12,26H,8-11H2,1H3,(H,24,27)
InChIKeyDDVFDONWVRTVKH-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.94
Rot. Bonds3

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

3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 67389923) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
PubChem CID67389923
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)NC(=O)C(c1ccc(-c3ccc(Cl)cc3F)cc1)=C2O
InChIInChI=1S/C21H20ClFN2O3/c1-28-25-10-8-21(9-11-25)19(26)18(20(27)24-21)14-4-2-13(3-5-14)16-7-6-15(22)12-17(16)23/h2-7,12,26H,8-11H2,1H3,(H,24,27)
InChIKeyDDVFDONWVRTVKH-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one (CID 67389923) is 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)NC(=O)C(c1ccc(-c3ccc(Cl)cc3F)cc1)=C2O.
What is the InChIKey of 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is DDVFDONWVRTVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-28-25-10-8-21(9-11-25)19(26)18(20(27)24-21)14-4-2-13(3-5-14)16-7-6-15(22)12-17(16)23/h2-7,12,26H,8-11H2,1H3,(H,24,27).
What are the key properties of 3-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one?
3-[4-(4-chloro-2-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-[4-(4-chloro-2-fluorophenyl)phenyl]-4-hydroxy-8-methoxy-1,8-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67389923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).