2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

C24H20BrFN4 — CID 68722179

IUPAC2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
SMILESFc1ccc(CNc2nc(N3CCc4ccc(Br)cc4C3)nc3ccccc23)cc1
InChIInChI=1S/C24H20BrFN4/c25-19-8-7-17-11-12-30(15-18(17)13-19)24-28-22-4-2-1-3-21(22)23(29-24)27-14-16-5-9-20(26)10-6-16/h1-10,13H,11-12,14-15H2,(H,27,28,29)
InChIKeyCVPPHNAXXDDYNJ-UHFFFAOYSA-N
MW463.35 g/mol
LogP5.71
Rot. Bonds4

About 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine (PubChem CID 68722179) has the molecular formula C24H20BrFN4 and a molecular weight of 463.35 g/mol. Its IUPAC name is 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
PubChem CID68722179
Molecular FormulaC24H20BrFN4
Molecular Weight463.35 g/mol
Exact Mass462.09
IUPAC Name2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
SMILESFc1ccc(CNc2nc(N3CCc4ccc(Br)cc4C3)nc3ccccc23)cc1
InChIInChI=1S/C24H20BrFN4/c25-19-8-7-17-11-12-30(15-18(17)13-19)24-28-22-4-2-1-3-21(22)23(29-24)27-14-16-5-9-20(26)10-6-16/h1-10,13H,11-12,14-15H2,(H,27,28,29)
InChIKeyCVPPHNAXXDDYNJ-UHFFFAOYSA-N
XLogP5.71
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine 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 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine (CID 68722179) is 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine is Fc1ccc(CNc2nc(N3CCc4ccc(Br)cc4C3)nc3ccccc23)cc1.
What is the InChIKey of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
The InChIKey is CVPPHNAXXDDYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4/c25-19-8-7-17-11-12-30(15-18(17)13-19)24-28-22-4-2-1-3-21(22)23(29-24)27-14-16-5-9-20(26)10-6-16/h1-10,13H,11-12,14-15H2,(H,27,28,29).
What are the key properties of 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?
2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine has a molecular weight of 463.35 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 68722179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).