4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid

C25H24ClFN2O3 — CID 58353860

IUPAC4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H](C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCCCC3)cc1
InChIInChI=1S/C25H24ClFN2O3/c26-19-14-18(10-11-20(19)27)21-23(30)29(25(28-21)12-2-1-3-13-25)22(15-4-5-15)16-6-8-17(9-7-16)24(31)32/h6-11,14-15,22H,1-5,12-13H2,(H,31,32)/t22-/m1/s1
InChIKeyXPTGPIMUDYXCNF-JOCHJYFZSA-N
MW454.93 g/mol
LogP5.62
Rot. Bonds5

About 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid

4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (PubChem CID 58353860) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
PubChem CID58353860
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
SMILESO=C(O)c1ccc([C@@H](C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCCCC3)cc1
InChIInChI=1S/C25H24ClFN2O3/c26-19-14-18(10-11-20(19)27)21-23(30)29(25(28-21)12-2-1-3-13-25)22(15-4-5-15)16-6-8-17(9-7-16)24(31)32/h6-11,14-15,22H,1-5,12-13H2,(H,31,32)/t22-/m1/s1
InChIKeyXPTGPIMUDYXCNF-JOCHJYFZSA-N
XLogP5.62
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The IUPAC name of 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (CID 58353860) is 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.
What is the SMILES notation for 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The canonical SMILES for 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is O=C(O)c1ccc([C@@H](C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCCCC3)cc1.
What is the InChIKey of 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The InChIKey is XPTGPIMUDYXCNF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c26-19-14-18(10-11-20(19)27)21-23(30)29(25(28-21)12-2-1-3-13-25)22(15-4-5-15)16-6-8-17(9-7-16)24(31)32/h6-11,14-15,22H,1-5,12-13H2,(H,31,32)/t22-/m1/s1.
What are the key properties of 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid has a molecular weight of 454.93 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is sourced from PubChem (CID 58353860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).