8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

C19H15BrFN5 — CID 156536224

IUPAC8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc2c(N3CCCCc4ccccc43)nc3nncn3c2cc1Br
InChIInChI=1S/C19H15BrFN5/c20-14-10-17-13(9-15(14)21)18(23-19-24-22-11-26(17)19)25-8-4-3-6-12-5-1-2-7-16(12)25/h1-2,5,7,9-11H,3-4,6,8H2
InChIKeyVSEGUSWAXUCDRS-UHFFFAOYSA-N
MW412.27 g/mol
LogP4.65
Rot. Bonds1

About 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536224) has the molecular formula C19H15BrFN5 and a molecular weight of 412.27 g/mol. Its IUPAC name is 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536224
Molecular FormulaC19H15BrFN5
Molecular Weight412.27 g/mol
Exact Mass411.05
IUPAC Name8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc2c(N3CCCCc4ccccc43)nc3nncn3c2cc1Br
InChIInChI=1S/C19H15BrFN5/c20-14-10-17-13(9-15(14)21)18(23-19-24-22-11-26(17)19)25-8-4-3-6-12-5-1-2-7-16(12)25/h1-2,5,7,9-11H,3-4,6,8H2
InChIKeyVSEGUSWAXUCDRS-UHFFFAOYSA-N
XLogP4.65
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline 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 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536224) is 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is Fc1cc2c(N3CCCCc4ccccc43)nc3nncn3c2cc1Br.
What is the InChIKey of 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is VSEGUSWAXUCDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5/c20-14-10-17-13(9-15(14)21)18(23-19-24-22-11-26(17)19)25-8-4-3-6-12-5-1-2-7-16(12)25/h1-2,5,7,9-11H,3-4,6,8H2.
What are the key properties of 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 412.27 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).