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

C18H18N4O2 — CID 73335034

IUPAC9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOc1cccc2c1CCN1C(=O)CN=C(c3ccn(C)n3)C=C21
InChIInChI=1S/C18H18N4O2/c1-21-8-7-14(20-21)15-10-16-12-4-3-5-17(24-2)13(12)6-9-22(16)18(23)11-19-15/h3-5,7-8,10H,6,9,11H2,1-2H3
InChIKeyLGUFTKSMTYDGRD-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.66
Rot. Bonds2

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

9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335034) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335034
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCOc1cccc2c1CCN1C(=O)CN=C(c3ccn(C)n3)C=C21
InChIInChI=1S/C18H18N4O2/c1-21-8-7-14(20-21)15-10-16-12-4-3-5-17(24-2)13(12)6-9-22(16)18(23)11-19-15/h3-5,7-8,10H,6,9,11H2,1-2H3
InChIKeyLGUFTKSMTYDGRD-UHFFFAOYSA-N
XLogP1.66
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335034) is 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is COc1cccc2c1CCN1C(=O)CN=C(c3ccn(C)n3)C=C21.
What is the InChIKey of 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is LGUFTKSMTYDGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21-8-7-14(20-21)15-10-16-12-4-3-5-17(24-2)13(12)6-9-22(16)18(23)11-19-15/h3-5,7-8,10H,6,9,11H2,1-2H3.
What are the key properties of 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 322.37 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).