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

C23H24N6O — CID 73335639

IUPAC9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC(C)c1cn(C2=NCC(=O)N3CCc4c(cccc4-c4nccn4C)C3=C2)cn1
InChIInChI=1S/C23H24N6O/c1-15(2)19-13-28(14-26-19)21-11-20-17-5-4-6-18(23-24-8-10-27(23)3)16(17)7-9-29(20)22(30)12-25-21/h4-6,8,10-11,13-15H,7,9,12H2,1-3H3
InChIKeyHLUBCRKGXVBCMQ-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.09
Rot. Bonds2

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

9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335639) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335639
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC(C)c1cn(C2=NCC(=O)N3CCc4c(cccc4-c4nccn4C)C3=C2)cn1
InChIInChI=1S/C23H24N6O/c1-15(2)19-13-28(14-26-19)21-11-20-17-5-4-6-18(23-24-8-10-27(23)3)16(17)7-9-29(20)22(30)12-25-21/h4-6,8,10-11,13-15H,7,9,12H2,1-3H3
InChIKeyHLUBCRKGXVBCMQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 9-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335639) is 9-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CC(C)c1cn(C2=NCC(=O)N3CCc4c(cccc4-c4nccn4C)C3=C2)cn1.
What is the InChIKey of 9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is HLUBCRKGXVBCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-15(2)19-13-28(14-26-19)21-11-20-17-5-4-6-18(23-24-8-10-27(23)3)16(17)7-9-29(20)22(30)12-25-21/h4-6,8,10-11,13-15H,7,9,12H2,1-3H3.
What are the key properties of 9-(1-methylimidazol-2-yl)-2-(4-propan-2-ylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-(1-methylimidazol-2-yl)-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 400.49 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylimidazol-2-yl)-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 73335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).