4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one

C15H20BrNO2 — CID 138005879

IUPAC4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESO=c1c2c(c(Br)cn1CC1CCOCC1)CCCC2
InChIInChI=1S/C15H20BrNO2/c16-14-10-17(9-11-5-7-19-8-6-11)15(18)13-4-2-1-3-12(13)14/h10-11H,1-9H2
InChIKeyOKSMSGSRZKGMOE-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.92
Rot. Bonds2

About 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one

4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one (PubChem CID 138005879) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one
PubChem CID138005879
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one
SMILESO=c1c2c(c(Br)cn1CC1CCOCC1)CCCC2
InChIInChI=1S/C15H20BrNO2/c16-14-10-17(9-11-5-7-19-8-6-11)15(18)13-4-2-1-3-12(13)14/h10-11H,1-9H2
InChIKeyOKSMSGSRZKGMOE-UHFFFAOYSA-N
XLogP2.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one 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

4-bromo-6-(oxan-4-ylmethyl)-1H-pyrazolo[5,4-c]pyridin-7-one
CID 153255053
3-methyl-1-(oxan-4-ylmethyl)pyridin-2-one
CID 115634011
3-amino-5-bromo-1-(oxan-4-ylmethyl)pyridin-4-one
CID 103961906
4-bromo-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 118021767
1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione
CID 154828814
5-amino-3-bromo-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 80501846
5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 142563819
4-bromo-3-iodo-1-(oxan-4-ylmethyl)pyrazole
CID 79784324
1-(oxan-4-ylmethyl)pyrazin-2-one
CID 130538359
6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 168868444
1-(cyclopropylmethyl)-6-(oxolan-2-ylmethyl)pyrrolo[2,3-c]pyridin-7-one
CID 53164582
5-methyl-3-(oxan-4-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 39818679

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
The IUPAC name of 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one (CID 138005879) is 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
The canonical SMILES for 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one is O=c1c2c(c(Br)cn1CC1CCOCC1)CCCC2.
What is the InChIKey of 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
The InChIKey is OKSMSGSRZKGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-14-10-17(9-11-5-7-19-8-6-11)15(18)13-4-2-1-3-12(13)14/h10-11H,1-9H2.
What are the key properties of 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one?
4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one has a molecular weight of 326.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(oxan-4-ylmethyl)-5,6,7,8-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 138005879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).