ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate

C19H17IN4O3 — CID 73335548

IUPACethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1
InChIInChI=1S/C19H17IN4O3/c1-2-27-19(26)15-10-23(11-22-15)17-8-16-13-4-3-5-14(20)12(13)6-7-24(16)18(25)9-21-17/h3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeyWZBQCVASVHWREM-UHFFFAOYSA-N
MW476.27 g/mol
LogP2.35
Rot. Bonds2

About ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate

ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate (PubChem CID 73335548) has the molecular formula C19H17IN4O3 and a molecular weight of 476.27 g/mol. Its IUPAC name is ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate
PubChem CID73335548
Molecular FormulaC19H17IN4O3
Molecular Weight476.27 g/mol
Exact Mass476.03
IUPAC Nameethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1
InChIInChI=1S/C19H17IN4O3/c1-2-27-19(26)15-10-23(11-22-15)17-8-16-13-4-3-5-14(20)12(13)6-7-24(16)18(25)9-21-17/h3-5,8,10-11H,2,6-7,9H2,1H3
InChIKeyWZBQCVASVHWREM-UHFFFAOYSA-N
XLogP2.35
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate (CID 73335548) is ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate is CCOC(=O)c1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1.
What is the InChIKey of ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate?
The InChIKey is WZBQCVASVHWREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O3/c1-2-27-19(26)15-10-23(11-22-15)17-8-16-13-4-3-5-14(20)12(13)6-7-24(16)18(25)9-21-17/h3-5,8,10-11H,2,6-7,9H2,1H3.
What are the key properties of ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate?
ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate has a molecular weight of 476.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(9-iodo-5-oxo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-2-yl)imidazole-4-carboxylate is sourced from PubChem (CID 73335548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).