9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C20H18BrN5 — CID 162495413

IUPAC9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Br)cc1C(Nc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C20H18BrN5/c1-12-20-16-4-2-14(21)11-17(16)19(7-9-26(20)25-24-12)23-15-3-5-18-13(10-15)6-8-22-18/h2-6,8,10-11,19,22-23H,7,9H2,1H3
InChIKeyZBZHMMXYOQAZBC-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.05
Rot. Bonds2

About 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 162495413) has the molecular formula C20H18BrN5 and a molecular weight of 408.30 g/mol. Its IUPAC name is 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID162495413
Molecular FormulaC20H18BrN5
Molecular Weight408.30 g/mol
Exact Mass407.07
IUPAC Name9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Br)cc1C(Nc1ccc3[nH]ccc3c1)CC2
InChIInChI=1S/C20H18BrN5/c1-12-20-16-4-2-14(21)11-17(16)19(7-9-26(20)25-24-12)23-15-3-5-18-13(10-15)6-8-22-18/h2-6,8,10-11,19,22-23H,7,9H2,1H3
InChIKeyZBZHMMXYOQAZBC-UHFFFAOYSA-N
XLogP5.05
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-N-(1H-indol-5-yl)-1-methyl-3,5,6,7-tetrahydro-2H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043477
N-(1H-indol-5-yl)-1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 175991430
9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495292
(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide
CID 162495385
(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495363
1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042834
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
N-(4-chlorophenyl)-1-methyl-9-(3H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495377
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-1H-indol-5-amine
CID 63627087
3-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-1-ol
CID 162495386
N-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
CID 155043558
9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042773

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (CID 162495413) is 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is Cc1nnn2c1-c1ccc(Br)cc1C(Nc1ccc3[nH]ccc3c1)CC2.
What is the InChIKey of 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is ZBZHMMXYOQAZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5/c1-12-20-16-4-2-14(21)11-17(16)19(7-9-26(20)25-24-12)23-15-3-5-18-13(10-15)6-8-22-18/h2-6,8,10-11,19,22-23H,7,9H2,1H3.
What are the key properties of 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 408.30 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 162495413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).