3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C21H12BrFN6O — CID 175738402

IUPAC3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(Br)cccc2c2nc(-c3cccc(F)c3)nn12
InChIInChI=1S/C21H12BrFN6O/c22-15-8-4-7-14-17(15)26-21(25-16-9-1-2-10-24-20(16)30)29-19(14)27-18(28-29)12-5-3-6-13(23)11-12/h1-11H,(H,24,25,26,30)
InChIKeyYAQCZIZHLQRRLQ-UHFFFAOYSA-N
MW463.27 g/mol
LogP4.34
Rot. Bonds3

About 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738402) has the molecular formula C21H12BrFN6O and a molecular weight of 463.27 g/mol. Its IUPAC name is 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738402
Molecular FormulaC21H12BrFN6O
Molecular Weight463.27 g/mol
Exact Mass462.02
IUPAC Name3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(Br)cccc2c2nc(-c3cccc(F)c3)nn12
InChIInChI=1S/C21H12BrFN6O/c22-15-8-4-7-14-17(15)26-21(25-16-9-1-2-10-24-20(16)30)29-19(14)27-18(28-29)12-5-3-6-13(23)11-12/h1-11H,(H,24,25,26,30)
InChIKeyYAQCZIZHLQRRLQ-UHFFFAOYSA-N
XLogP4.34
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738402) is 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2c(Br)cccc2c2nc(-c3cccc(F)c3)nn12.
What is the InChIKey of 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is YAQCZIZHLQRRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrFN6O/c22-15-8-4-7-14-17(15)26-21(25-16-9-1-2-10-24-20(16)30)29-19(14)27-18(28-29)12-5-3-6-13(23)11-12/h1-11H,(H,24,25,26,30).
What are the key properties of 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 463.27 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).