8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

C17H15Cl2NO — CID 104526381

IUPAC8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(Cl)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C17H15Cl2NO/c18-14-7-5-12(6-8-14)16(19)13-4-3-11-2-1-9-20-17(21)15(11)10-13/h3-8,10,16H,1-2,9H2,(H,20,21)
InChIKeyIXUNNWSHLASABA-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.34
Rot. Bonds2

About 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526381) has the molecular formula C17H15Cl2NO and a molecular weight of 320.22 g/mol. Its IUPAC name is 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526381
Molecular FormulaC17H15Cl2NO
Molecular Weight320.22 g/mol
Exact Mass319.05
IUPAC Name8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(Cl)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C17H15Cl2NO/c18-14-7-5-12(6-8-14)16(19)13-4-3-11-2-1-9-20-17(21)15(11)10-13/h3-8,10,16H,1-2,9H2,(H,20,21)
InChIKeyIXUNNWSHLASABA-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-(1-chloroethyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526384
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526446
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517
8-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525589
7-(1-chloro-2-cyclobutylethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 103165904
8-(1-bromo-4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526472
8-(1-bromo-2-methyl-2-methylsulfonylpropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526511
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 80538873
8-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526188
8-[(1-ethylcyclopentyl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526177

Frequently Asked Questions

What is the IUPAC name of 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526381) is 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2ccc(C(Cl)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is IXUNNWSHLASABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO/c18-14-7-5-12(6-8-14)16(19)13-4-3-11-2-1-9-20-17(21)15(11)10-13/h3-8,10,16H,1-2,9H2,(H,20,21).
What are the key properties of 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 320.22 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).