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

C23H20N6O — CID 73336124

IUPAC2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4cnccn4)c3CCN12
InChIInChI=1S/C23H20N6O/c30-23-12-26-22(28-13-20(27-14-28)15-4-5-15)10-21-18-3-1-2-17(16(18)6-9-29(21)23)19-11-24-7-8-25-19/h1-3,7-8,10-11,13-15H,4-6,9,12H2
InChIKeyLZZDJGGNZRMJTC-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.90
Rot. Bonds2

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

2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73336124) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73336124
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4cnccn4)c3CCN12
InChIInChI=1S/C23H20N6O/c30-23-12-26-22(28-13-20(27-14-28)15-4-5-15)10-21-18-3-1-2-17(16(18)6-9-29(21)23)19-11-24-7-8-25-19/h1-3,7-8,10-11,13-15H,4-6,9,12H2
InChIKeyLZZDJGGNZRMJTC-UHFFFAOYSA-N
XLogP2.90
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73336124) is 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4cnccn4)c3CCN12.
What is the InChIKey of 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is LZZDJGGNZRMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c30-23-12-26-22(28-13-20(27-14-28)15-4-5-15)10-21-18-3-1-2-17(16(18)6-9-29(21)23)19-11-24-7-8-25-19/h1-3,7-8,10-11,13-15H,4-6,9,12H2.
What are the key properties of 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 396.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylimidazol-1-yl)-9-pyrazin-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73336124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).