7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H18ClNO — CID 61086465

IUPAC7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCC(Cl)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C14H18ClNO/c1-2-4-12(15)10-7-8-13-11(9-10)5-3-6-14(17)16-13/h7-9,12H,2-6H2,1H3,(H,16,17)
InChIKeyMBSHORACOIQYLZ-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.04
Rot. Bonds3

About 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 61086465) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID61086465
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCCCC(Cl)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C14H18ClNO/c1-2-4-12(15)10-7-8-13-11(9-10)5-3-6-14(17)16-13/h7-9,12H,2-6H2,1H3,(H,16,17)
InChIKeyMBSHORACOIQYLZ-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
7-(1-chloro-2,2-dimethylbutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62678275
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103210715
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
6-(1-chloro-3-cyclohexylpropyl)-3,4-dihydro-1H-quinolin-2-one
CID 63433506
7-[1-(methylamino)heptyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 114752371
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962
7-(2-propylpentanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82983985
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772
6-[1-(ethylamino)butyl]-3,4-dihydro-1H-quinolin-2-one
CID 43490895

Frequently Asked Questions

What is the IUPAC name of 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 61086465) is 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is CCCC(Cl)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MBSHORACOIQYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-2-4-12(15)10-7-8-13-11(9-10)5-3-6-14(17)16-13/h7-9,12H,2-6H2,1H3,(H,16,17).
What are the key properties of 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 251.76 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chlorobutyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 61086465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).