methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate

C26H26ClFN2O3 — CID 70900347

IUPACmethyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCCCC3)cc1
InChIInChI=1S/C26H26ClFN2O3/c1-33-25(32)18-9-7-17(8-10-18)23(16-5-6-16)30-24(31)22(19-11-12-21(28)20(27)15-19)29-26(30)13-3-2-4-14-26/h7-12,15-16,23H,2-6,13-14H2,1H3
InChIKeyISSVURQZYMCSMT-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.71
Rot. Bonds5

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

methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate (PubChem CID 70900347) has the molecular formula C26H26ClFN2O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate
PubChem CID70900347
Molecular FormulaC26H26ClFN2O3
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Namemethyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate
SMILESCOC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCCCC3)cc1
InChIInChI=1S/C26H26ClFN2O3/c1-33-25(32)18-9-7-17(8-10-18)23(16-5-6-16)30-24(31)22(19-11-12-21(28)20(27)15-19)29-26(30)13-3-2-4-14-26/h7-12,15-16,23H,2-6,13-14H2,1H3
InChIKeyISSVURQZYMCSMT-UHFFFAOYSA-N
XLogP5.71
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
The IUPAC name of methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate (CID 70900347) is methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate is COC(=O)c1ccc(C(C2CC2)N2C(=O)C(c3ccc(F)c(Cl)c3)=NC23CCCCC3)cc1.
What is the InChIKey of methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
The InChIKey is ISSVURQZYMCSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3/c1-33-25(32)18-9-7-17(8-10-18)23(16-5-6-16)30-24(31)22(19-11-12-21(28)20(27)15-19)29-26(30)13-3-2-4-14-26/h7-12,15-16,23H,2-6,13-14H2,1H3.
What are the key properties of methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate?
methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate has a molecular weight of 468.96 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoate is sourced from PubChem (CID 70900347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).