4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one

C28H28N2O2 — CID 154723160

IUPAC4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
SMILESC/C=C(\C)N1OC(C)(C)C(=O)N(Cc2ccccc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C28H28N2O2/c1-5-20(2)30-28(24-17-11-9-15-22(24)23-16-10-12-18-25(23)28)29(26(31)27(3,4)32-30)19-21-13-7-6-8-14-21/h5-18H,19H2,1-4H3/b20-5+
InChIKeyNFPIXRNNBUDCOJ-DENHBWNVSA-N
MW424.54 g/mol
LogP5.85
Rot. Bonds3

About 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one

4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one (PubChem CID 154723160) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one.

Molecular Properties

Compound Name4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
PubChem CID154723160
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
SMILESC/C=C(\C)N1OC(C)(C)C(=O)N(Cc2ccccc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C28H28N2O2/c1-5-20(2)30-28(24-17-11-9-15-22(24)23-16-10-12-18-25(23)28)29(26(31)27(3,4)32-30)19-21-13-7-6-8-14-21/h5-18H,19H2,1-4H3/b20-5+
InChIKeyNFPIXRNNBUDCOJ-DENHBWNVSA-N
XLogP5.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one with MolForge

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Related Compounds

2',7'-dibromo-2-[(E)-but-2-en-2-yl]-6,6-dimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723155
2-[(E)-but-2-en-2-yl]-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723158
2,6,6-trimethyl-4-phenylmethoxyspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one
CID 154723152
2-[(1R)-2-benzyl-1-methyl-3-oxoisoindol-1-yl]ethyl acetate
CID 166448081
2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one
CID 46895860
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethylmorpholin-3-one
CID 123748311
(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
CID 7310951
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
CID 10041714
2-benzyl-4-(4-chlorophenyl)-4-methyloxazetidin-3-one
CID 14787865
1-benzyl-3,3-dichloro-5-hydroxy-4,4-dimethyl-5-phenylpyrrolidin-2-one
CID 134847338

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
The IUPAC name of 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one (CID 154723160) is 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one.
What is the SMILES notation for 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
The canonical SMILES for 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one is C/C=C(\C)N1OC(C)(C)C(=O)N(Cc2ccccc2)C12c1ccccc1-c1ccccc12.
What is the InChIKey of 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
The InChIKey is NFPIXRNNBUDCOJ-DENHBWNVSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-5-20(2)30-28(24-17-11-9-15-22(24)23-16-10-12-18-25(23)28)29(26(31)27(3,4)32-30)19-21-13-7-6-8-14-21/h5-18H,19H2,1-4H3/b20-5+.
What are the key properties of 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one?
4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one has a molecular weight of 424.54 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(E)-but-2-en-2-yl]-6,6-dimethylspiro[1,2,4-oxadiazinane-3,9'-fluorene]-5-one is sourced from PubChem (CID 154723160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).