1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C14H18BrNO4S — CID 21242880

IUPAC1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1c(Br)cc2c(c1S(C)(=O)=O)CCN(C(C)=O)CC2
InChIInChI=1S/C14H18BrNO4S/c1-9(17)16-6-4-10-8-12(15)13(20-2)14(21(3,18)19)11(10)5-7-16/h8H,4-7H2,1-3H3
InChIKeyYYIRQGYTESVBPN-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.81
Rot. Bonds2

About 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 21242880) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID21242880
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCOc1c(Br)cc2c(c1S(C)(=O)=O)CCN(C(C)=O)CC2
InChIInChI=1S/C14H18BrNO4S/c1-9(17)16-6-4-10-8-12(15)13(20-2)14(21(3,18)19)11(10)5-7-16/h8H,4-7H2,1-3H3
InChIKeyYYIRQGYTESVBPN-UHFFFAOYSA-N
XLogP1.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 21242880) is 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is COc1c(Br)cc2c(c1S(C)(=O)=O)CCN(C(C)=O)CC2.
What is the InChIKey of 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is YYIRQGYTESVBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-9(17)16-6-4-10-8-12(15)13(20-2)14(21(3,18)19)11(10)5-7-16/h8H,4-7H2,1-3H3.
What are the key properties of 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 376.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-7-methoxy-6-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 21242880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).