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

C21H19N5O2 — CID 73336215

IUPAC2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cnc(C)o4)C3=C2)cn1
InChIInChI=1S/C21H19N5O2/c1-13-11-25(12-24-13)20-8-18-16-4-3-5-17(19-9-22-14(2)28-19)15(16)6-7-26(18)21(27)10-23-20/h3-5,8-9,11-12H,6-7,10H2,1-2H3
InChIKeyPPSDHKKDSGMSTM-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.84
Rot. Bonds1

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

2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73336215) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73336215
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cnc(C)o4)C3=C2)cn1
InChIInChI=1S/C21H19N5O2/c1-13-11-25(12-24-13)20-8-18-16-4-3-5-17(19-9-22-14(2)28-19)15(16)6-7-26(18)21(27)10-23-20/h3-5,8-9,11-12H,6-7,10H2,1-2H3
InChIKeyPPSDHKKDSGMSTM-UHFFFAOYSA-N
XLogP2.84
TPSA76.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-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 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73336215) is 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cnc(C)o4)C3=C2)cn1.
What is the InChIKey of 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is PPSDHKKDSGMSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-11-25(12-24-13)20-8-18-16-4-3-5-17(19-9-22-14(2)28-19)15(16)6-7-26(18)21(27)10-23-20/h3-5,8-9,11-12H,6-7,10H2,1-2H3.
What are the key properties of 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-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 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylimidazol-1-yl)-9-(2-methyl-1,3-oxazol-5-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).