ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate

C24H25BrFN3O3 — CID 66738073

IUPACethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(N)C2(CCN(Cc3ccccc3)CC2)N(c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C24H25BrFN3O3/c1-2-32-23(31)20-21(27)24(29(22(20)30)19-14-17(25)8-9-18(19)26)10-12-28(13-11-24)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15,27H2,1H3
InChIKeyQZJQVQJGYVMBMF-UHFFFAOYSA-N
MW502.38 g/mol
LogP3.75
Rot. Bonds5

About ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate

ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate (PubChem CID 66738073) has the molecular formula C24H25BrFN3O3 and a molecular weight of 502.38 g/mol. Its IUPAC name is ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate
PubChem CID66738073
Molecular FormulaC24H25BrFN3O3
Molecular Weight502.38 g/mol
Exact Mass501.11
IUPAC Nameethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate
SMILESCCOC(=O)C1=C(N)C2(CCN(Cc3ccccc3)CC2)N(c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C24H25BrFN3O3/c1-2-32-23(31)20-21(27)24(29(22(20)30)19-14-17(25)8-9-18(19)26)10-12-28(13-11-24)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15,27H2,1H3
InChIKeyQZJQVQJGYVMBMF-UHFFFAOYSA-N
XLogP3.75
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate?
The IUPAC name of ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate (CID 66738073) is ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate is CCOC(=O)C1=C(N)C2(CCN(Cc3ccccc3)CC2)N(c2cc(Br)ccc2F)C1=O.
What is the InChIKey of ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate?
The InChIKey is QZJQVQJGYVMBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O3/c1-2-32-23(31)20-21(27)24(29(22(20)30)19-14-17(25)8-9-18(19)26)10-12-28(13-11-24)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15,27H2,1H3.
What are the key properties of ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate?
ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate has a molecular weight of 502.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-8-benzyl-1-(5-bromo-2-fluorophenyl)-2-oxo-1,8-diazaspiro[4.5]dec-3-ene-3-carboxylate is sourced from PubChem (CID 66738073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).