(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone

C22H26ClN3O — CID 118602696

IUPAC(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C22H26ClN3O/c1-17-5-8-20(9-6-17)24-12-14-25(15-13-24)22(27)26-11-3-2-4-18-16-19(23)7-10-21(18)26/h5-10,16H,2-4,11-15H2,1H3
InChIKeyOBGODJJUORTRLP-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.73
Rot. Bonds1

About (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 118602696) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID118602696
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C22H26ClN3O/c1-17-5-8-20(9-6-17)24-12-14-25(15-13-24)22(27)26-11-3-2-4-18-16-19(23)7-10-21(18)26/h5-10,16H,2-4,11-15H2,1H3
InChIKeyOBGODJJUORTRLP-UHFFFAOYSA-N
XLogP4.73
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone 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

(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 162658540
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578642
7-chloro-1-[cyclobutylidene-(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 144685938
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 118602693
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 90349853
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
7-chloro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222522
6-chloro-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110747484
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 126837848
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 115581852
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-[6-[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16677020

Frequently Asked Questions

What is the IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 118602696) is (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)N3CCCCc4cc(Cl)ccc43)CC2)cc1.
What is the InChIKey of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is OBGODJJUORTRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-17-5-8-20(9-6-17)24-12-14-25(15-13-24)22(27)26-11-3-2-4-18-16-19(23)7-10-21(18)26/h5-10,16H,2-4,11-15H2,1H3.
What are the key properties of (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone?
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 383.92 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118602696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).