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

C21H24N4O — CID 73335824

IUPAC9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cccc2c1CCN1C(=O)CN=C(n3cnc(C(C)C)c3)C=C21
InChIInChI=1S/C21H24N4O/c1-4-15-6-5-7-17-16(15)8-9-25-19(17)10-20(22-11-21(25)26)24-12-18(14(2)3)23-13-24/h5-7,10,12-14H,4,8-9,11H2,1-3H3
InChIKeyZDULCLFYDBDVDF-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.25
Rot. Bonds2

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

9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335824) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335824
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cccc2c1CCN1C(=O)CN=C(n3cnc(C(C)C)c3)C=C21
InChIInChI=1S/C21H24N4O/c1-4-15-6-5-7-17-16(15)8-9-25-19(17)10-20(22-11-21(25)26)24-12-18(14(2)3)23-13-24/h5-7,10,12-14H,4,8-9,11H2,1-3H3
InChIKeyZDULCLFYDBDVDF-UHFFFAOYSA-N
XLogP3.25
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335824) is 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CCc1cccc2c1CCN1C(=O)CN=C(n3cnc(C(C)C)c3)C=C21.
What is the InChIKey of 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is ZDULCLFYDBDVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-4-15-6-5-7-17-16(15)8-9-25-19(17)10-20(22-11-21(25)26)24-12-18(14(2)3)23-13-24/h5-7,10,12-14H,4,8-9,11H2,1-3H3.
What are the key properties of 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 348.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).