2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine

C18H13BrClN5O — CID 175790234

IUPAC2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
SMILESClc1ccc2c(N3CCC(Br)Oc4ccccc43)nc3nncn3c2c1
InChIInChI=1S/C18H13BrClN5O/c19-16-7-8-24(13-3-1-2-4-15(13)26-16)17-12-6-5-11(20)9-14(12)25-10-21-23-18(25)22-17/h1-6,9-10,16H,7-8H2
InChIKeyFGCSLMCDLNZIMD-UHFFFAOYSA-N
MW430.69 g/mol
LogP4.57
Rot. Bonds1

About 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine

2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 175790234) has the molecular formula C18H13BrClN5O and a molecular weight of 430.69 g/mol. Its IUPAC name is 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID175790234
Molecular FormulaC18H13BrClN5O
Molecular Weight430.69 g/mol
Exact Mass429.00
IUPAC Name2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
SMILESClc1ccc2c(N3CCC(Br)Oc4ccccc43)nc3nncn3c2c1
InChIInChI=1S/C18H13BrClN5O/c19-16-7-8-24(13-3-1-2-4-15(13)26-16)17-12-6-5-11(20)9-14(12)25-10-21-23-18(25)22-17/h1-6,9-10,16H,7-8H2
InChIKeyFGCSLMCDLNZIMD-UHFFFAOYSA-N
XLogP4.57
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine 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-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine (CID 175790234) is 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine is Clc1ccc2c(N3CCC(Br)Oc4ccccc43)nc3nncn3c2c1.
What is the InChIKey of 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is FGCSLMCDLNZIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN5O/c19-16-7-8-24(13-3-1-2-4-15(13)26-16)17-12-6-5-11(20)9-14(12)25-10-21-23-18(25)22-17/h1-6,9-10,16H,7-8H2.
What are the key properties of 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine?
2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 430.69 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 175790234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).