ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate

C15H14INO4 — CID 68943399

IUPACethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(I)cc3c1=O)OCCC2
InChIInChI=1S/C15H14INO4/c1-2-20-15(19)11-8-17-4-3-5-21-12-7-9(16)6-10(13(12)17)14(11)18/h6-8H,2-5H2,1H3
InChIKeyBQFXUPQUAUBQOJ-UHFFFAOYSA-N
MW399.18 g/mol
LogP2.57
Rot. Bonds2

About ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate

ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate (PubChem CID 68943399) has the molecular formula C15H14INO4 and a molecular weight of 399.18 g/mol. Its IUPAC name is ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
PubChem CID68943399
Molecular FormulaC15H14INO4
Molecular Weight399.18 g/mol
Exact Mass399.00
IUPAC Nameethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate
SMILESCCOC(=O)c1cn2c3c(cc(I)cc3c1=O)OCCC2
InChIInChI=1S/C15H14INO4/c1-2-20-15(19)11-8-17-4-3-5-21-12-7-9(16)6-10(13(12)17)14(11)18/h6-8H,2-5H2,1H3
InChIKeyBQFXUPQUAUBQOJ-UHFFFAOYSA-N
XLogP2.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate with MolForge

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Related Compounds

ethyl 7-iodo-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 68582190
ethane;ethyl 7-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 143325328
ethyl 7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 163911801
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
CID 21192608
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667
7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylic acid
CID 68944299
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl (2S)-7-fluoro-6-iodo-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 90244338
ethyl 4-oxo-7-(4-piperazin-1-ylbut-1-en-2-yl)-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
CID 163772550
ethyl 6-chloro-7-fluoro-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 19755523
diethyl benzene-1,2-dicarboxylate;oxolan-2-one
CID 161111300
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158

Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate?
The IUPAC name of ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate (CID 68943399) is ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate?
The canonical SMILES for ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate is CCOC(=O)c1cn2c3c(cc(I)cc3c1=O)OCCC2.
What is the InChIKey of ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate?
The InChIKey is BQFXUPQUAUBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO4/c1-2-20-15(19)11-8-17-4-3-5-21-12-7-9(16)6-10(13(12)17)14(11)18/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate?
ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate has a molecular weight of 399.18 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-iodo-4-oxo-10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene-3-carboxylate is sourced from PubChem (CID 68943399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).