4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide

C11H16I2N2O3 — CID 146236098

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide
SMILESNC(=O)C(I)C(I)C(=O)N1CCOC2CCCC21
InChIInChI=1S/C11H16I2N2O3/c12-8(10(14)16)9(13)11(17)15-4-5-18-7-3-1-2-6(7)15/h6-9H,1-5H2,(H2,14,16)
InChIKeyMLEDWPCDBOAGPA-UHFFFAOYSA-N
MW478.07 g/mol
LogP0.86
Rot. Bonds3

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide (PubChem CID 146236098) has the molecular formula C11H16I2N2O3 and a molecular weight of 478.07 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide
PubChem CID146236098
Molecular FormulaC11H16I2N2O3
Molecular Weight478.07 g/mol
Exact Mass477.93
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide
SMILESNC(=O)C(I)C(I)C(=O)N1CCOC2CCCC21
InChIInChI=1S/C11H16I2N2O3/c12-8(10(14)16)9(13)11(17)15-4-5-18-7-3-1-2-6(7)15/h6-9H,1-5H2,(H2,14,16)
InChIKeyMLEDWPCDBOAGPA-UHFFFAOYSA-N
XLogP0.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.07
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76923829
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide;hydrochloride
CID 122163365
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119742323
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107471597
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
CID 81086873
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide
CID 80589326
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
CID 120667541

Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide (CID 146236098) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide is NC(=O)C(I)C(I)C(=O)N1CCOC2CCCC21.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide?
The InChIKey is MLEDWPCDBOAGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16I2N2O3/c12-8(10(14)16)9(13)11(17)15-4-5-18-7-3-1-2-6(7)15/h6-9H,1-5H2,(H2,14,16).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide has a molecular weight of 478.07 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide is sourced from PubChem (CID 146236098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).