7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one

C11H12ClNO2 — CID 138688043

IUPAC7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOC1CC(=O)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H12ClNO2/c1-15-9-5-7-4-8(12)2-3-10(7)13-11(14)6-9/h2-4,9H,5-6H2,1H3,(H,13,14)
InChIKeyOVQBNSTZHOMVGU-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.24
Rot. Bonds1

About 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 138688043) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID138688043
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOC1CC(=O)Nc2ccc(Cl)cc2C1
InChIInChI=1S/C11H12ClNO2/c1-15-9-5-7-4-8(12)2-3-10(7)13-11(14)6-9/h2-4,9H,5-6H2,1H3,(H,13,14)
InChIKeyOVQBNSTZHOMVGU-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 138688043) is 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one is COC1CC(=O)Nc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is OVQBNSTZHOMVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-15-9-5-7-4-8(12)2-3-10(7)13-11(14)6-9/h2-4,9H,5-6H2,1H3,(H,13,14).
What are the key properties of 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 225.68 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methoxy-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 138688043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).