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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Related Compounds

6-[(3-fluoroazetidin-1-yl)methyl]-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455477
9-bromo-6-(morpholin-4-ylmethyl)-2H-benzo[h]isoquinolin-1-one;(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)methyl methanesulfonate;morpholine;6-(morpholin-4-ylmethyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 161131902
[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride
CID 68991176
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
8-[4-(2-morpholin-4-ylethyl)anilino]-6-pyrimidin-5-yl-2H-2,7-naphthyridin-1-one
CID 58094280
6-[2-(methylamino)pyrimidin-5-yl]-8-[4-(2-morpholin-4-ylethyl)anilino]-2H-2,7-naphthyridin-1-one
CID 58094165
4-[3-(4-bromo-2-methylphenyl)propyl]morpholine
CID 170870052
4-[3-(5-bromo-2-fluorophenyl)propyl]morpholine
CID 170869222
4-[3-(5-bromo-2-chloro-1H-indol-3-yl)propyl]morpholine
CID 170870966
3-bromo-7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazine
CID 171073514
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25094963

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).