7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C15H14BrNO2 — CID 114822587

IUPAC7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(C(Br)c2ccc3c(c2)C(=O)NCC3)co1
InChIInChI=1S/C15H14BrNO2/c1-9-6-12(8-19-9)14(16)11-3-2-10-4-5-17-15(18)13(10)7-11/h2-3,6-8,14H,4-5H2,1H3,(H,17,18)
InChIKeyDSWPZPGEUIHWKT-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.36
Rot. Bonds2

About 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 114822587) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID114822587
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cc(C(Br)c2ccc3c(c2)C(=O)NCC3)co1
InChIInChI=1S/C15H14BrNO2/c1-9-6-12(8-19-9)14(16)11-3-2-10-4-5-17-15(18)13(10)7-11/h2-3,6-8,14H,4-5H2,1H3,(H,17,18)
InChIKeyDSWPZPGEUIHWKT-UHFFFAOYSA-N
XLogP3.36
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[bromo-(2-methylfuran-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526483
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 106828577
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
8-[bromo-(5-ethylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526501
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
7-[amino-(5-bromo-4-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79982036
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
4-[bromo-(3,4-dichlorophenyl)methyl]-2-methylfuran
CID 114822530
7-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 103165907

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 114822587) is 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is Cc1cc(C(Br)c2ccc3c(c2)C(=O)NCC3)co1.
What is the InChIKey of 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DSWPZPGEUIHWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-9-6-12(8-19-9)14(16)11-3-2-10-4-5-17-15(18)13(10)7-11/h2-3,6-8,14H,4-5H2,1H3,(H,17,18).
What are the key properties of 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 320.19 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 114822587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).