2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid

C25H27FN2O3 — CID 25188045

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1
InChIInChI=1S/C25H27FN2O3/c1-2-3-6-22-27-25(13-4-5-14-25)24(31)28(22)16-17-7-9-18(10-8-17)20-12-11-19(26)15-21(20)23(29)30/h7-12,15H,2-6,13-14,16H2,1H3,(H,29,30)
InChIKeySUYMJMGXLOTCKD-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.43
Rot. Bonds7

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid (PubChem CID 25188045) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
PubChem CID25188045
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1
InChIInChI=1S/C25H27FN2O3/c1-2-3-6-22-27-25(13-4-5-14-25)24(31)28(22)16-17-7-9-18(10-8-17)20-12-11-19(26)15-21(20)23(29)30/h7-12,15H,2-6,13-14,16H2,1H3,(H,29,30)
InChIKeySUYMJMGXLOTCKD-UHFFFAOYSA-N
XLogP5.43
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid (CID 25188045) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid?
The InChIKey is SUYMJMGXLOTCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-2-3-6-22-27-25(13-4-5-14-25)24(31)28(22)16-17-7-9-18(10-8-17)20-12-11-19(26)15-21(20)23(29)30/h7-12,15H,2-6,13-14,16H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid has a molecular weight of 422.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 25188045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).