2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C22H20N4O2 — CID 73335641

IUPAC2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccco4)C3=C2)cn1
InChIInChI=1S/C22H20N4O2/c1-2-15-13-25(14-24-15)21-11-19-17-5-3-6-18(20-7-4-10-28-20)16(17)8-9-26(19)22(27)12-23-21/h3-7,10-11,13-14H,2,8-9,12H2,1H3
InChIKeyVZYVQEMZRNNEBB-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.39
Rot. Bonds2

About 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335641) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335641
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccco4)C3=C2)cn1
InChIInChI=1S/C22H20N4O2/c1-2-15-13-25(14-24-15)21-11-19-17-5-3-6-18(20-7-4-10-28-20)16(17)8-9-26(19)22(27)12-23-21/h3-7,10-11,13-14H,2,8-9,12H2,1H3
InChIKeyVZYVQEMZRNNEBB-UHFFFAOYSA-N
XLogP3.39
TPSA63.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335641) is 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccco4)C3=C2)cn1.
What is the InChIKey of 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is VZYVQEMZRNNEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-2-15-13-25(14-24-15)21-11-19-17-5-3-6-18(20-7-4-10-28-20)16(17)8-9-26(19)22(27)12-23-21/h3-7,10-11,13-14H,2,8-9,12H2,1H3.
What are the key properties of 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 372.43 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylimidazol-1-yl)-9-(furan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).