4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide

C26H27ClN2O3 — CID 44523515

IUPAC4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide
SMILESCOc1cc2c(c(Cl)c1OC)CCN(Cc1ccccc1)CC2c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H27ClN2O3/c1-31-23-14-21-20(24(27)25(23)32-2)12-13-29(15-17-6-4-3-5-7-17)16-22(21)18-8-10-19(11-9-18)26(28)30/h3-11,14,22H,12-13,15-16H2,1-2H3,(H2,28,30)
InChIKeyJHDVCMYGSCXOEB-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.65
Rot. Bonds6

About 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide

4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide (PubChem CID 44523515) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide.

Molecular Properties

Compound Name4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide
PubChem CID44523515
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide
SMILESCOc1cc2c(c(Cl)c1OC)CCN(Cc1ccccc1)CC2c1ccc(C(N)=O)cc1
InChIInChI=1S/C26H27ClN2O3/c1-31-23-14-21-20(24(27)25(23)32-2)12-13-29(15-17-6-4-3-5-7-17)16-22(21)18-8-10-19(11-9-18)26(28)30/h3-11,14,22H,12-13,15-16H2,1-2H3,(H2,28,30)
InChIKeyJHDVCMYGSCXOEB-UHFFFAOYSA-N
XLogP4.65
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide 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

(8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
CID 20518147
9-chloro-5-[4-[4-[4-(9-chloro-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenoxy]butoxy]phenyl]-7-methoxy-3,8-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
CID 142007912
9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde
CID 20529911
7,8-dimethoxy-3,9-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 20529935
16-benzyl-12,13-dimethoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene
CID 13472787
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
1-benzyl-3-(4-chlorophenyl)piperidin-4-one
CID 18001162
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110533658
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
(1,4-dibenzylpiperazin-2-yl)methyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 10255609

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide?
The IUPAC name of 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide (CID 44523515) is 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide.
What is the SMILES notation for 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide?
The canonical SMILES for 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide is COc1cc2c(c(Cl)c1OC)CCN(Cc1ccccc1)CC2c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide?
The InChIKey is JHDVCMYGSCXOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-31-23-14-21-20(24(27)25(23)32-2)12-13-29(15-17-6-4-3-5-7-17)16-22(21)18-8-10-19(11-9-18)26(28)30/h3-11,14,22H,12-13,15-16H2,1-2H3,(H2,28,30).
What are the key properties of 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide?
4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide has a molecular weight of 450.97 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide is sourced from PubChem (CID 44523515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).