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

C17H15IN4O — CID 86711359

IUPAC9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCn1ccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)n1
InChIInChI=1S/C17H15IN4O/c1-21-7-6-14(20-21)15-9-16-12-3-2-4-13(18)11(12)5-8-22(16)17(23)10-19-15/h2-4,6-7,9H,5,8,10H2,1H3
InChIKeyQXXCGFFXNAYIRR-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.25
Rot. Bonds1

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

9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 86711359) has the molecular formula C17H15IN4O and a molecular weight of 418.24 g/mol. Its IUPAC name is 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID86711359
Molecular FormulaC17H15IN4O
Molecular Weight418.24 g/mol
Exact Mass418.03
IUPAC Name9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCn1ccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)n1
InChIInChI=1S/C17H15IN4O/c1-21-7-6-14(20-21)15-9-16-12-3-2-4-13(18)11(12)5-8-22(16)17(23)10-19-15/h2-4,6-7,9H,5,8,10H2,1H3
InChIKeyQXXCGFFXNAYIRR-UHFFFAOYSA-N
XLogP2.25
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 86711359) is 9-iodo-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-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cn1ccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)n1.
What is the InChIKey of 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is QXXCGFFXNAYIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O/c1-21-7-6-14(20-21)15-9-16-12-3-2-4-13(18)11(12)5-8-22(16)17(23)10-19-15/h2-4,6-7,9H,5,8,10H2,1H3.
What are the key properties of 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 418.24 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-2-(1-methylpyrazol-3-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 86711359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).