3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C25H28N2O2 — CID 91082850

IUPAC3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H28N2O2/c1-19(2)20-8-10-22(11-9-20)24(28)12-15-27-16-13-25(14-17-27)18-23(26-29-25)21-6-4-3-5-7-21/h3-12,15,18-19,26H,13-14,16-17H2,1-2H3
InChIKeyNBXRSOOXOIXPJU-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.92
Rot. Bonds5

About 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 91082850) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID91082850
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCC(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H28N2O2/c1-19(2)20-8-10-22(11-9-20)24(28)12-15-27-16-13-25(14-17-27)18-23(26-29-25)21-6-4-3-5-7-21/h3-12,15,18-19,26H,13-14,16-17H2,1-2H3
InChIKeyNBXRSOOXOIXPJU-UHFFFAOYSA-N
XLogP4.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 91082850) is 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1.
What is the InChIKey of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is NBXRSOOXOIXPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-19(2)20-8-10-22(11-9-20)24(28)12-15-27-16-13-25(14-17-27)18-23(26-29-25)21-6-4-3-5-7-21/h3-12,15,18-19,26H,13-14,16-17H2,1-2H3.
What are the key properties of 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 388.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 91082850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).