propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

C31H40FN3O3 — CID 91554299

IUPACpropan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(N)CC3)cc1
InChIInChI=1S/C31H40FN3O3/c1-20(2)38-29(37)23-8-6-21(7-9-23)26(16-17-30(3,4)5)35-28(36)27(22-10-12-24(32)13-11-22)34-31(35)18-14-25(33)15-19-31/h6-13,20,25-26H,14-19,33H2,1-5H3
InChIKeyZGGVKJPDLZJVPI-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.19
Rot. Bonds7

About propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 91554299) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
PubChem CID91554299
Molecular FormulaC31H40FN3O3
Molecular Weight521.68 g/mol
Exact Mass521.31
IUPAC Namepropan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
SMILESCC(C)OC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(N)CC3)cc1
InChIInChI=1S/C31H40FN3O3/c1-20(2)38-29(37)23-8-6-21(7-9-23)26(16-17-30(3,4)5)35-28(36)27(22-10-12-24(32)13-11-22)34-31(35)18-14-25(33)15-19-31/h6-13,20,25-26H,14-19,33H2,1-5H3
InChIKeyZGGVKJPDLZJVPI-UHFFFAOYSA-N
XLogP6.19
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
The IUPAC name of propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 91554299) is propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
The canonical SMILES for propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is CC(C)OC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(N)CC3)cc1.
What is the InChIKey of propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
The InChIKey is ZGGVKJPDLZJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-20(2)38-29(37)23-8-6-21(7-9-23)26(16-17-30(3,4)5)35-28(36)27(22-10-12-24(32)13-11-22)34-31(35)18-14-25(33)15-19-31/h6-13,20,25-26H,14-19,33H2,1-5H3.
What are the key properties of propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 521.68 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[8-amino-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 91554299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).