6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine

C37H26Br2F2N4 — CID 161015583

IUPAC6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine
SMILESFc1c(Br)ccc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nccc12.Nc1nccc2c(F)c(Br)ccc12
InChIInChI=1S/C28H20BrFN2.C9H6BrFN2/c29-25-17-16-24-23(26(25)30)18-19-31-27(24)32-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;10-7-2-1-6-5(8(7)11)3-4-13-9(6)12/h1-19H,(H,31,32);1-4H,(H2,12,13)
InChIKeyTXRGUHKWQKGGLU-UHFFFAOYSA-N
MW724.45 g/mol
LogP10.26
Rot. Bonds5

About 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine

6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine (PubChem CID 161015583) has the molecular formula C37H26Br2F2N4 and a molecular weight of 724.45 g/mol. Its IUPAC name is 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine.

Molecular Properties

Compound Name6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine
PubChem CID161015583
Molecular FormulaC37H26Br2F2N4
Molecular Weight724.45 g/mol
Exact Mass722.05
IUPAC Name6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine
SMILESFc1c(Br)ccc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nccc12.Nc1nccc2c(F)c(Br)ccc12
InChIInChI=1S/C28H20BrFN2.C9H6BrFN2/c29-25-17-16-24-23(26(25)30)18-19-31-27(24)32-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;10-7-2-1-6-5(8(7)11)3-4-13-9(6)12/h1-19H,(H,31,32);1-4H,(H2,12,13)
InChIKeyTXRGUHKWQKGGLU-UHFFFAOYSA-N
XLogP10.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.45
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine 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

7-bromo-N-(3-bromophenyl)isoquinolin-1-amine
CID 46879685
6-bromo-N-pyrimidin-4-ylisoquinolin-3-amine
CID 49831052
2-(4-Bromophenyl)-4-phenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424559
4-(3-Bromophenyl)-2-phenyl-3-(trifluoromethyl)-1,8-naphthyridine
CID 176424572
(2-Bromo-4,6-difluoro-phenyl)-isoquinolin-1-yl-amine
CID 4373746
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-(2-pyridin-3-ylethyl)isoquinolin-1-amine
CID 10299002
3-bromo-N-[4-(trifluoromethyl)pyridin-2-yl]isoquinolin-1-amine
CID 87174090
6-bromo-5-fluoro-N-tritylisoquinolin-1-amine
CID 89644124
[2-(6-Bromo-5-fluoroisoquinolin-1-yl)phenyl]-diphenylmethanamine
CID 89644125
7-bromo-N-[1-(3-fluoro-2-pyridinyl)cyclobutyl]isoquinolin-3-amine
CID 123386859
N-(6-fluoroisoquinolin-1-yl)-N'-[4-[(6-fluoroisoquinolin-1-yl)amino]butyl]-N'-methylbutane-1,4-diamine
CID 124115665
4-bromo-5-fluoro-2-[2-(3-fluoroazetidin-1-yl)pyridine-4-carboximidoyl]-N-tritylaniline
CID 132193989

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine?
The IUPAC name of 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine (CID 161015583) is 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine.
What is the SMILES notation for 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine?
The canonical SMILES for 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine is Fc1c(Br)ccc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nccc12.Nc1nccc2c(F)c(Br)ccc12.
What is the InChIKey of 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine?
The InChIKey is TXRGUHKWQKGGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN2.C9H6BrFN2/c29-25-17-16-24-23(26(25)30)18-19-31-27(24)32-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;10-7-2-1-6-5(8(7)11)3-4-13-9(6)12/h1-19H,(H,31,32);1-4H,(H2,12,13).
What are the key properties of 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine?
6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine has a molecular weight of 724.45 g/mol, XLogP of 10.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoroisoquinolin-1-amine;6-bromo-5-fluoro-N-tritylisoquinolin-1-amine is sourced from PubChem (CID 161015583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).