9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one

C19H19BrN2O2 — CID 57455516

IUPAC9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CCN3CCOCC3)c3ccc(Br)cc3c12
InChIInChI=1S/C19H19BrN2O2/c20-15-1-2-16-13(4-6-22-7-9-24-10-8-22)11-14-3-5-21-19(23)18(14)17(16)12-15/h1-3,5,11-12H,4,6-10H2,(H,21,23)
InChIKeyKAIANRWHGRCFNE-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.32
Rot. Bonds3

About 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one

9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 57455516) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one
PubChem CID57455516
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(CCN3CCOCC3)c3ccc(Br)cc3c12
InChIInChI=1S/C19H19BrN2O2/c20-15-1-2-16-13(4-6-22-7-9-24-10-8-22)11-14-3-5-21-19(23)18(14)17(16)12-15/h1-3,5,11-12H,4,6-10H2,(H,21,23)
InChIKeyKAIANRWHGRCFNE-UHFFFAOYSA-N
XLogP3.32
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one (CID 57455516) is 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one is O=c1[nH]ccc2cc(CCN3CCOCC3)c3ccc(Br)cc3c12.
What is the InChIKey of 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is KAIANRWHGRCFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c20-15-1-2-16-13(4-6-22-7-9-24-10-8-22)11-14-3-5-21-19(23)18(14)17(16)12-15/h1-3,5,11-12H,4,6-10H2,(H,21,23).
What are the key properties of 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one?
9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 387.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 57455516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).