tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

C16H21IN2O3 — CID 146646843

IUPACtert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)c1cc(I)cc(=O)n1C2
InChIInChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)18-7-10-4-11(9-18)13-5-12(17)6-14(20)19(13)8-10/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyGCTGYAOXNNHUJT-UHFFFAOYSA-N
MW416.26 g/mol
LogP2.81
Rot. Bonds

About tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 146646843) has the molecular formula C16H21IN2O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
PubChem CID146646843
Molecular FormulaC16H21IN2O3
Molecular Weight416.26 g/mol
Exact Mass416.06
IUPAC Nametert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)c1cc(I)cc(=O)n1C2
InChIInChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)18-7-10-4-11(9-18)13-5-12(17)6-14(20)19(13)8-10/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyGCTGYAOXNNHUJT-UHFFFAOYSA-N
XLogP2.81
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646578
tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497009
tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497010
tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497052
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
CID 6576117
tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate
CID 68807074
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
CID 7096470
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl N-[3-methyl-1-oxo-1-[(1R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]carbamate
CID 131664757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The IUPAC name of tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (CID 146646843) is tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The canonical SMILES for tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)c1cc(I)cc(=O)n1C2.
What is the InChIKey of tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The InChIKey is GCTGYAOXNNHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O3/c1-16(2,3)22-15(21)18-7-10-4-11(9-18)13-5-12(17)6-14(20)19(13)8-10/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 416.26 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 146646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).