5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

C20H17BrFN5 — CID 156557403

IUPAC5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCCc4c(Br)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C20H17BrFN5/c1-12-24-25-20-23-19(18-15(22)8-5-10-17(18)27(12)20)26-11-3-2-6-13-14(21)7-4-9-16(13)26/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyYNHATLBIQIYSIS-UHFFFAOYSA-N
MW426.29 g/mol
LogP4.96
Rot. Bonds1

About 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557403) has the molecular formula C20H17BrFN5 and a molecular weight of 426.29 g/mol. Its IUPAC name is 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557403
Molecular FormulaC20H17BrFN5
Molecular Weight426.29 g/mol
Exact Mass425.07
IUPAC Name5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCc1nnc2nc(N3CCCCc4c(Br)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C20H17BrFN5/c1-12-24-25-20-23-19(18-15(22)8-5-10-17(18)27(12)20)26-11-3-2-6-13-14(21)7-4-9-16(13)26/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyYNHATLBIQIYSIS-UHFFFAOYSA-N
XLogP4.96
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Related Compounds

4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
CID 156536493
6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557326
6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 166549149
8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 166547565
6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 175790218
1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 167378524
4-[5-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-2-methylbut-3-yn-2-ol
CID 156557393
6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557369
6,7-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380567
5-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536598
6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 166071221
6,8-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 167219173

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557403) is 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCCc4c(Br)cccc43)c3c(F)cccc3n12.
What is the InChIKey of 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is YNHATLBIQIYSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5/c1-12-24-25-20-23-19(18-15(22)8-5-10-17(18)27(12)20)26-11-3-2-6-13-14(21)7-4-9-16(13)26/h4-5,7-10H,2-3,6,11H2,1H3.
What are the key properties of 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 426.29 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).