1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone

C14H15BrN4O — CID 75440635

IUPAC1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCCc2cc(Br)ccc21
InChIInChI=1S/C14H15BrN4O/c15-12-4-5-13-11(9-12)3-1-2-7-19(13)14(20)10-18-8-6-16-17-18/h4-6,8-9H,1-3,7,10H2
InChIKeyCOTDLBJJMJROEF-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.41
Rot. Bonds2

About 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone

1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone (PubChem CID 75440635) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone
PubChem CID75440635
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCCc2cc(Br)ccc21
InChIInChI=1S/C14H15BrN4O/c15-12-4-5-13-11(9-12)3-1-2-7-19(13)14(20)10-18-8-6-16-17-18/h4-6,8-9H,1-3,7,10H2
InChIKeyCOTDLBJJMJROEF-UHFFFAOYSA-N
XLogP2.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(triazol-1-yl)acetyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 115348069
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60538172
5-bromo-1-[2-oxo-2-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethyl]pyridin-2-one
CID 55639789
4-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 56580624
tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
CID 56568100
1-(5-bromo-2,3-dihydroindol-1-yl)-3-hydroxypropan-1-one
CID 142480057
N-[3-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropyl]furan-2-carboxamide
CID 126812802
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 55916431
1-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-phenylmethoxyethanone
CID 55915276
8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 91252652
4-amino-1-(5-bromo-2,3-dihydroindol-1-yl)butan-1-one;hydrochloride
CID 119280353
1-[[4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 55915537

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone (CID 75440635) is 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCCCc2cc(Br)ccc21.
What is the InChIKey of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone?
The InChIKey is COTDLBJJMJROEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c15-12-4-5-13-11(9-12)3-1-2-7-19(13)14(20)10-18-8-6-16-17-18/h4-6,8-9H,1-3,7,10H2.
What are the key properties of 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone?
1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone has a molecular weight of 335.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 75440635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).