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

C17H22ClNO — CID 104526446

IUPAC8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(Cl)C3CCCCC3)cc21
InChIInChI=1S/C17H22ClNO/c18-16(13-5-2-1-3-6-13)14-9-8-12-7-4-10-19-17(20)15(12)11-14/h8-9,11,13,16H,1-7,10H2,(H,19,20)
InChIKeySGKMQIFNQKCTQL-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.22
Rot. Bonds2

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

8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 104526446) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID104526446
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(Cl)C3CCCCC3)cc21
InChIInChI=1S/C17H22ClNO/c18-16(13-5-2-1-3-6-13)14-9-8-12-7-4-10-19-17(20)15(12)11-14/h8-9,11,13,16H,1-7,10H2,(H,19,20)
InChIKeySGKMQIFNQKCTQL-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.22
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-[cyclobutyl(methylamino)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525702
8-[chloro-(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526381
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-cyclohexyl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 82159405
7-(2-cycloheptyl-1-hydroxyethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 114458589
8-[amino(oxan-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104525599
8-[hydroxy(oxolan-3-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526261
8-[chloro-(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526441
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222
8-(1-bromopropyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526517

Frequently Asked Questions

What is the IUPAC name of 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 104526446) is 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2ccc(C(Cl)C3CCCCC3)cc21.
What is the InChIKey of 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is SGKMQIFNQKCTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c18-16(13-5-2-1-3-6-13)14-9-8-12-7-4-10-19-17(20)15(12)11-14/h8-9,11,13,16H,1-7,10H2,(H,19,20).
What are the key properties of 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 291.82 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro(cyclohexyl)methyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 104526446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).