ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate

C16H18INO4 — CID 86725341

IUPACethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2cc(I)c3c(c2CC1)C(=O)CCO3
InChIInChI=1S/C16H18INO4/c1-2-21-16(20)18-6-3-10-9-12(17)15-14(11(10)4-7-18)13(19)5-8-22-15/h9H,2-8H2,1H3
InChIKeyIRYAKFIUPPGVLX-UHFFFAOYSA-N
MW415.23 g/mol
LogP2.81
Rot. Bonds1

About ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate

ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate (PubChem CID 86725341) has the molecular formula C16H18INO4 and a molecular weight of 415.23 g/mol. Its IUPAC name is ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate
PubChem CID86725341
Molecular FormulaC16H18INO4
Molecular Weight415.23 g/mol
Exact Mass415.03
IUPAC Nameethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2cc(I)c3c(c2CC1)C(=O)CCO3
InChIInChI=1S/C16H18INO4/c1-2-21-16(20)18-6-3-10-9-12(17)15-14(11(10)4-7-18)13(19)5-8-22-15/h9H,2-8H2,1H3
InChIKeyIRYAKFIUPPGVLX-UHFFFAOYSA-N
XLogP2.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate with MolForge

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Related Compounds

ethyl 7-iodo-10-oxo-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
CID 86725304
propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
CID 86725334
ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl 4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 113217766
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
CID 89203073
ethyl 2-(2,2-dimethylpropanoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934204
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982292
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110032622
ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 54364917

Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate?
The IUPAC name of ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate (CID 86725341) is ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate?
The canonical SMILES for ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate is CCOC(=O)N1CCc2cc(I)c3c(c2CC1)C(=O)CCO3.
What is the InChIKey of ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate?
The InChIKey is IRYAKFIUPPGVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO4/c1-2-21-16(20)18-6-3-10-9-12(17)15-14(11(10)4-7-18)13(19)5-8-22-15/h9H,2-8H2,1H3.
What are the key properties of ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate?
ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate has a molecular weight of 415.23 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate is sourced from PubChem (CID 86725341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).