[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate

C19H19BrN2O4 — CID 5322371

IUPAC[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate
SMILESCC(=O)OC1=NN=C(OC(C)=O)C12CC=C(C)CC2c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O4/c1-11-8-9-19(16(10-11)14-4-6-15(20)7-5-14)17(25-12(2)23)21-22-18(19)26-13(3)24/h4-8,16H,9-10H2,1-3H3
InChIKeyFSYFAIMDFGAXPS-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.11
Rot. Bonds1

About [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate

[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate (PubChem CID 5322371) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate
PubChem CID5322371
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate
SMILESCC(=O)OC1=NN=C(OC(C)=O)C12CC=C(C)CC2c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O4/c1-11-8-9-19(16(10-11)14-4-6-15(20)7-5-14)17(25-12(2)23)21-22-18(19)26-13(3)24/h4-8,16H,9-10H2,1-3H3
InChIKeyFSYFAIMDFGAXPS-UHFFFAOYSA-N
XLogP4.11
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate?
The IUPAC name of [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate (CID 5322371) is [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate is CC(=O)OC1=NN=C(OC(C)=O)C12CC=C(C)CC2c1ccc(Br)cc1.
What is the InChIKey of [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate?
The InChIKey is FSYFAIMDFGAXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-11-8-9-19(16(10-11)14-4-6-15(20)7-5-14)17(25-12(2)23)21-22-18(19)26-13(3)24/h4-8,16H,9-10H2,1-3H3.
What are the key properties of [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate?
[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate has a molecular weight of 419.28 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate is sourced from PubChem (CID 5322371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).