8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine

C17H11BrFN5O — CID 156537464

IUPAC8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)c(N1CCOc3c(Br)cccc31)nc1nncn12
InChIInChI=1S/C17H11BrFN5O/c18-12-2-1-3-14-15(12)25-7-6-23(14)16-11-8-10(19)4-5-13(11)24-9-20-22-17(24)21-16/h1-5,8-9H,6-7H2
InChIKeyYLCBPGKWIPYWJP-UHFFFAOYSA-N
MW400.21 g/mol
LogP3.71
Rot. Bonds1

About 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine

8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 156537464) has the molecular formula C17H11BrFN5O and a molecular weight of 400.21 g/mol. Its IUPAC name is 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID156537464
Molecular FormulaC17H11BrFN5O
Molecular Weight400.21 g/mol
Exact Mass399.01
IUPAC Name8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)c(N1CCOc3c(Br)cccc31)nc1nncn12
InChIInChI=1S/C17H11BrFN5O/c18-12-2-1-3-14-15(12)25-7-6-23(14)16-11-8-10(19)4-5-13(11)24-9-20-22-17(24)21-16/h1-5,8-9H,6-7H2
InChIKeyYLCBPGKWIPYWJP-UHFFFAOYSA-N
XLogP3.71
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-fluoro-5-(7-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557132
5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-[1,2,4]triazolo[4,3-a]quinazoline;bis(8-(3,3-dimethylbut-1-ynyl)-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine);6-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 167593756
5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536598
4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine
CID 156800434
8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 166547667
4-[1-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbutan-2-ol
CID 156557348
5-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-9-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 156557317
4-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-chloro-6-fluoroquinazoline
CID 156557419
2-bromo-5-(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
CID 175790234
1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789976
1-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinoline
CID 175809169
6-[2-[1-(1,1-difluoroethyl)cyclopropyl]ethynyl]-1-(6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 166549004

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine (CID 156537464) is 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine is Fc1ccc2c(c1)c(N1CCOc3c(Br)cccc31)nc1nncn12.
What is the InChIKey of 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YLCBPGKWIPYWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O/c18-12-2-1-3-14-15(12)25-7-6-23(14)16-11-8-10(19)4-5-13(11)24-9-20-22-17(24)21-16/h1-5,8-9H,6-7H2.
What are the key properties of 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine?
8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 400.21 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 156537464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).