2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C21H19N5O2 — CID 73335640

IUPAC2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ncco4)C3=C2)cn1
InChIInChI=1S/C21H19N5O2/c1-2-14-12-25(13-24-14)19-10-18-16-4-3-5-17(21-22-7-9-28-21)15(16)6-8-26(18)20(27)11-23-19/h3-5,7,9-10,12-13H,2,6,8,11H2,1H3
InChIKeyDAFOWPWHTVPPKQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.79
Rot. Bonds2

About 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335640) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335640
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ncco4)C3=C2)cn1
InChIInChI=1S/C21H19N5O2/c1-2-14-12-25(13-24-14)19-10-18-16-4-3-5-17(21-22-7-9-28-21)15(16)6-8-26(18)20(27)11-23-19/h3-5,7,9-10,12-13H,2,6,8,11H2,1H3
InChIKeyDAFOWPWHTVPPKQ-UHFFFAOYSA-N
XLogP2.79
TPSA76.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-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-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335640) is 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-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-(1,3-oxazol-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-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ncco4)C3=C2)cn1.
What is the InChIKey of 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is DAFOWPWHTVPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-2-14-12-25(13-24-14)19-10-18-16-4-3-5-17(21-22-7-9-28-21)15(16)6-8-26(18)20(27)11-23-19/h3-5,7,9-10,12-13H,2,6,8,11H2,1H3.
What are the key properties of 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 373.42 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylimidazol-1-yl)-9-(1,3-oxazol-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).