4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one

C22H20BrF2N3O2 — CID 68893111

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Br)cn2)ccn1CC(F)(F)c1ccc2c(c1)CNCC2
InChIInChI=1S/C22H20BrF2N3O2/c23-18-3-4-19(27-12-18)13-30-20-6-8-28(21(29)10-20)14-22(24,25)17-2-1-15-5-7-26-11-16(15)9-17/h1-4,6,8-10,12,26H,5,7,11,13-14H2
InChIKeyAWLBOEAUFJCMDI-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.02
Rot. Bonds6

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one (PubChem CID 68893111) has the molecular formula C22H20BrF2N3O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
PubChem CID68893111
Molecular FormulaC22H20BrF2N3O2
Molecular Weight476.32 g/mol
Exact Mass475.07
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
SMILESO=c1cc(OCc2ccc(Br)cn2)ccn1CC(F)(F)c1ccc2c(c1)CNCC2
InChIInChI=1S/C22H20BrF2N3O2/c23-18-3-4-19(27-12-18)13-30-20-6-8-28(21(29)10-20)14-22(24,25)17-2-1-15-5-7-26-11-16(15)9-17/h1-4,6,8-10,12,26H,5,7,11,13-14H2
InChIKeyAWLBOEAUFJCMDI-UHFFFAOYSA-N
XLogP4.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one (CID 68893111) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one is O=c1cc(OCc2ccc(Br)cn2)ccn1CC(F)(F)c1ccc2c(c1)CNCC2.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
The InChIKey is AWLBOEAUFJCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O2/c23-18-3-4-19(27-12-18)13-30-20-6-8-28(21(29)10-20)14-22(24,25)17-2-1-15-5-7-26-11-16(15)9-17/h1-4,6,8-10,12,26H,5,7,11,13-14H2.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one has a molecular weight of 476.32 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2,2-difluoro-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 68893111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).