1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol

C16H19BrN2O — CID 106543195

IUPAC1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
SMILESOc1ccc2ccnc(N3CCCCCC3CBr)c2c1
InChIInChI=1S/C16H19BrN2O/c17-11-13-4-2-1-3-9-19(13)16-15-10-14(20)6-5-12(15)7-8-18-16/h5-8,10,13,20H,1-4,9,11H2
InChIKeyWUJOOLAWEOTITJ-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.08
Rot. Bonds2

About 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol

1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol (PubChem CID 106543195) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
PubChem CID106543195
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol
SMILESOc1ccc2ccnc(N3CCCCCC3CBr)c2c1
InChIInChI=1S/C16H19BrN2O/c17-11-13-4-2-1-3-9-19(13)16-15-10-14(20)6-5-12(15)7-8-18-16/h5-8,10,13,20H,1-4,9,11H2
InChIKeyWUJOOLAWEOTITJ-UHFFFAOYSA-N
XLogP4.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[2-(methylamino)ethyl]piperidin-1-yl]isoquinolin-7-ol
CID 106540704
1-[2-(3-aminopropyl)pyrrolidin-1-yl]isoquinolin-7-ol
CID 106543368
6-[2-(bromomethyl)pyrrolidin-1-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542864
1-[2-(bromomethyl)azepan-1-yl]-5-methoxyisoquinoline
CID 106543196
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
4-[2-(bromomethyl)azepan-1-yl]-1-methylimidazo[4,5-c]pyridine
CID 103386490
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
2-[2-(bromomethyl)azepan-1-yl]-3-methylquinoxaline
CID 116638816
3-[2-(bromomethyl)azepan-1-yl]-1-ethylpyrazin-2-one
CID 116638803
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 80676014
3-[2-(bromomethyl)piperidin-1-yl]-1-cyclopropylpyrazin-2-one
CID 80676138
1-[4-(2-aminoethyl)piperidin-1-yl]isoquinolin-7-ol
CID 106540698

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol?
The IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol (CID 106543195) is 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol.
What is the SMILES notation for 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol?
The canonical SMILES for 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol is Oc1ccc2ccnc(N3CCCCCC3CBr)c2c1.
What is the InChIKey of 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol?
The InChIKey is WUJOOLAWEOTITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-11-13-4-2-1-3-9-19(13)16-15-10-14(20)6-5-12(15)7-8-18-16/h5-8,10,13,20H,1-4,9,11H2.
What are the key properties of 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol?
1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol has a molecular weight of 335.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)azepan-1-yl]isoquinolin-7-ol is sourced from PubChem (CID 106543195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).