9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C25H33BrN4OSi — CID 162495292

IUPAC9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Br)cc1C(Nc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)CC2
InChIInChI=1S/C25H33BrN4OSi/c1-17-24-21-12-9-19(26)15-22(21)23(13-14-30(24)29-28-17)27-20-10-7-18(8-11-20)16-31-32(5,6)25(2,3)4/h7-12,15,23,27H,13-14,16H2,1-6H3
InChIKeyLATRMGXRACMFLY-UHFFFAOYSA-N
MW513.56 g/mol
LogP7.09
Rot. Bonds5

About 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 162495292) has the molecular formula C25H33BrN4OSi and a molecular weight of 513.56 g/mol. Its IUPAC name is 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID162495292
Molecular FormulaC25H33BrN4OSi
Molecular Weight513.56 g/mol
Exact Mass512.16
IUPAC Name9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Br)cc1C(Nc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)CC2
InChIInChI=1S/C25H33BrN4OSi/c1-17-24-21-12-9-19(26)15-22(21)23(13-14-30(24)29-28-17)27-20-10-7-18(8-11-20)16-31-32(5,6)25(2,3)4/h7-12,15,23,27H,13-14,16H2,1-6H3
InChIKeyLATRMGXRACMFLY-UHFFFAOYSA-N
XLogP7.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 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) is 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is Cc1nnn2c1-c1ccc(Br)cc1C(Nc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)CC2.
What is the InChIKey of 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is LATRMGXRACMFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4OSi/c1-17-24-21-12-9-19(26)15-22(21)23(13-14-30(24)29-28-17)27-20-10-7-18(8-11-20)16-31-32(5,6)25(2,3)4/h7-12,15,23,27H,13-14,16H2,1-6H3.
What are the key properties of 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 513.56 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 162495292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).