1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

C17H15Cl2NO — CID 114336928

IUPAC1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C17H15Cl2NO/c18-14-6-3-7-15(19)13(14)11-20-10-4-9-17(21)12-5-1-2-8-16(12)20/h1-3,5-8H,4,9-11H2
InChIKeyZSHSVAPZDQUUAS-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.98
Rot. Bonds2

About 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one

1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336928) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336928
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
SMILESO=C1CCCN(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIInChI=1S/C17H15Cl2NO/c18-14-6-3-7-15(19)13(14)11-20-10-4-9-17(21)12-5-1-2-8-16(12)20/h1-3,5-8H,4,9-11H2
InChIKeyZSHSVAPZDQUUAS-UHFFFAOYSA-N
XLogP4.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336928) is 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is O=C1CCCN(Cc2c(Cl)cccc2Cl)c2ccccc21.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is ZSHSVAPZDQUUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c18-14-6-3-7-15(19)13(14)11-20-10-4-9-17(21)12-5-1-2-8-16(12)20/h1-3,5-8H,4,9-11H2.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one?
1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 320.22 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).