methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate

C16H18INO4 — CID 135019850

IUPACmethyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
SMILESCCCC1C(=O)O[C@@H]2c3ccccc3N(C(=O)OC)[C@H]1[C@H]2I
InChIInChI=1S/C16H18INO4/c1-3-6-10-13-12(17)14(22-15(10)19)9-7-4-5-8-11(9)18(13)16(20)21-2/h4-5,7-8,10,12-14H,3,6H2,1-2H3/t10?,12-,13-,14-/m1/s1
InChIKeyPOCMGIRQOUZKGH-FYFXECOGSA-N
MW415.23 g/mol
LogP3.46
Rot. Bonds2

About methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate

methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate (PubChem CID 135019850) has the molecular formula C16H18INO4 and a molecular weight of 415.23 g/mol. Its IUPAC name is methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
PubChem CID135019850
Molecular FormulaC16H18INO4
Molecular Weight415.23 g/mol
Exact Mass415.03
IUPAC Namemethyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate
SMILESCCCC1C(=O)O[C@@H]2c3ccccc3N(C(=O)OC)[C@H]1[C@H]2I
InChIInChI=1S/C16H18INO4/c1-3-6-10-13-12(17)14(22-15(10)19)9-7-4-5-8-11(9)18(13)16(20)21-2/h4-5,7-8,10,12-14H,3,6H2,1-2H3/t10?,12-,13-,14-/m1/s1
InChIKeyPOCMGIRQOUZKGH-FYFXECOGSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate with MolForge

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Related Compounds

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methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
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methyl (3aR,8bR)-1,2,3a,8b-tetrahydrofuro[2,3-b]indole-4-carboxylate
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methyl (1S,8S,9R,12R)-8-iodo-12-(4-methylphenyl)-11-oxo-10-oxa-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 101377966
dimethyl (1R,3aR,8bR)-8b-ethyl-2-oxo-1,3a-dihydrofuro[2,3-b]indole-1,4-dicarboxylate
CID 10567629
1-(3-ethyl-2-propyl-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
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methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
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(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136585449
tert-butyl (2R,4S)-4-amino-2-propyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124746326
methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
tert-butyl 1-amino-1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 130870365
methyl (1S,3aR,8bS)-8b-tert-butyl-1-cyano-2-oxo-1,3a-dihydrofuro[2,3-b]indole-4-carboxylate
CID 23241821

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate?
The IUPAC name of methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate (CID 135019850) is methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate?
The canonical SMILES for methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate is CCCC1C(=O)O[C@@H]2c3ccccc3N(C(=O)OC)[C@H]1[C@H]2I.
What is the InChIKey of methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate?
The InChIKey is POCMGIRQOUZKGH-FYFXECOGSA-N. The full InChI is InChI=1S/C16H18INO4/c1-3-6-10-13-12(17)14(22-15(10)19)9-7-4-5-8-11(9)18(13)16(20)21-2/h4-5,7-8,10,12-14H,3,6H2,1-2H3/t10?,12-,13-,14-/m1/s1.
What are the key properties of methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate?
methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate has a molecular weight of 415.23 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,13R)-13-iodo-11-oxo-10-propyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 135019850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).