8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C16H17BrN2OS — CID 107961313

IUPAC8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCNC(c1csc(Br)c1)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H17BrN2OS/c1-18-15(12-8-14(17)21-9-12)11-5-4-10-3-2-6-19-16(20)13(10)7-11/h4-5,7-9,15,18H,2-3,6H2,1H3,(H,19,20)
InChIKeyYVCOVNYYYWEXAR-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.50
Rot. Bonds3

About 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 107961313) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID107961313
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESCNC(c1csc(Br)c1)c1ccc2c(c1)C(=O)NCCC2
InChIInChI=1S/C16H17BrN2OS/c1-18-15(12-8-14(17)21-9-12)11-5-4-10-3-2-6-19-16(20)13(10)7-11/h4-5,7-9,15,18H,2-3,6H2,1H3,(H,19,20)
InChIKeyYVCOVNYYYWEXAR-UHFFFAOYSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one with MolForge

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Related Compounds

7-[(4,5-dibromothiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80534249
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 79974749
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
8-[bromo-(4-methoxythiophen-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526492
5-[(5-bromothiophen-3-yl)-(methylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107960948
8-[methylamino-(5-methyloxolan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525689
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441

Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 107961313) is 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is CNC(c1csc(Br)c1)c1ccc2c(c1)C(=O)NCCC2.
What is the InChIKey of 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is YVCOVNYYYWEXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-18-15(12-8-14(17)21-9-12)11-5-4-10-3-2-6-19-16(20)13(10)7-11/h4-5,7-9,15,18H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 365.30 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromothiophen-3-yl)-(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 107961313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).