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

C17H22BrNO — CID 106828577

IUPAC7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1(C(Br)c2ccc3c(c2)C(=O)NCC3)CCCCC1
InChIInChI=1S/C17H22BrNO/c1-17(8-3-2-4-9-17)15(18)13-6-5-12-7-10-19-16(20)14(12)11-13/h5-6,11,15H,2-4,7-10H2,1H3,(H,19,20)
InChIKeyMKZAXSCVHREBCV-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.38
Rot. Bonds2

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

7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 106828577) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID106828577
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC1(C(Br)c2ccc3c(c2)C(=O)NCC3)CCCCC1
InChIInChI=1S/C17H22BrNO/c1-17(8-3-2-4-9-17)15(18)13-6-5-12-7-10-19-16(20)14(12)11-13/h5-6,11,15H,2-4,7-10H2,1H3,(H,19,20)
InChIKeyMKZAXSCVHREBCV-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
6-[bromo-(1-methylcyclohexyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 106828477
7-[bromo-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 114822587
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 103557871
7-bromo-3,4-dihydro-2H-isoquinolin-1-one
CID 25067330
7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 114458589
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[bromo-(5-ethylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526484
7-[(2,2-dimethylcyclopropyl)-(propylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 107001262

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 106828577) is 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is CC1(C(Br)c2ccc3c(c2)C(=O)NCC3)CCCCC1.
What is the InChIKey of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is MKZAXSCVHREBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-17(8-3-2-4-9-17)15(18)13-6-5-12-7-10-19-16(20)14(12)11-13/h5-6,11,15H,2-4,7-10H2,1H3,(H,19,20).
What are the key properties of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 336.27 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 106828577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).