4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline

C22H20BrF2N — CID 118857271

IUPAC4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
SMILESCC1(C)c2ccc(-c3ncc(Br)c4ccccc34)cc2C(C)(C)C1(F)F
InChIInChI=1S/C22H20BrF2N/c1-20(2)16-10-9-13(11-17(16)21(3,4)22(20,24)25)19-15-8-6-5-7-14(15)18(23)12-26-19/h5-12H,1-4H3
InChIKeyNYDOKDVBNCSRCV-UHFFFAOYSA-N
MW416.31 g/mol
LogP6.87
Rot. Bonds1

About 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline

4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline (PubChem CID 118857271) has the molecular formula C22H20BrF2N and a molecular weight of 416.31 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
PubChem CID118857271
Molecular FormulaC22H20BrF2N
Molecular Weight416.31 g/mol
Exact Mass415.07
IUPAC Name4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline
SMILESCC1(C)c2ccc(-c3ncc(Br)c4ccccc34)cc2C(C)(C)C1(F)F
InChIInChI=1S/C22H20BrF2N/c1-20(2)16-10-9-13(11-17(16)21(3,4)22(20,24)25)19-15-8-6-5-7-14(15)18(23)12-26-19/h5-12H,1-4H3
InChIKeyNYDOKDVBNCSRCV-UHFFFAOYSA-N
XLogP6.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.31
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline 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-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
The IUPAC name of 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline (CID 118857271) is 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline.
What is the SMILES notation for 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
The canonical SMILES for 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline is CC1(C)c2ccc(-c3ncc(Br)c4ccccc34)cc2C(C)(C)C1(F)F.
What is the InChIKey of 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
The InChIKey is NYDOKDVBNCSRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N/c1-20(2)16-10-9-13(11-17(16)21(3,4)22(20,24)25)19-15-8-6-5-7-14(15)18(23)12-26-19/h5-12H,1-4H3.
What are the key properties of 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline?
4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline has a molecular weight of 416.31 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoro-1,1,3,3-tetramethylinden-5-yl)isoquinoline is sourced from PubChem (CID 118857271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).