2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H26N2O2 — CID 46032374

IUPAC2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(OC)cc(C2c3cccn3CCCN2Cc2ccccc2)c1
InChIInChI=1S/C23H26N2O2/c1-26-20-14-19(15-21(16-20)27-2)23-22-10-6-11-24(22)12-7-13-25(23)17-18-8-4-3-5-9-18/h3-6,8-11,14-16,23H,7,12-13,17H2,1-2H3
InChIKeyXHTBCMJGFPRNSC-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.50
Rot. Bonds5

About 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032374) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032374
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(OC)cc(C2c3cccn3CCCN2Cc2ccccc2)c1
InChIInChI=1S/C23H26N2O2/c1-26-20-14-19(15-21(16-20)27-2)23-22-10-6-11-24(22)12-7-13-25(23)17-18-8-4-3-5-9-18/h3-6,8-11,14-16,23H,7,12-13,17H2,1-2H3
InChIKeyXHTBCMJGFPRNSC-UHFFFAOYSA-N
XLogP4.50
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine 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

2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
1-(3,5-dimethoxyphenyl)-2-[(2-ethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032379
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 93232563
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036734
2-[(3,5-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845517
1-(4-methoxyphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036755

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032374) is 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1cc(OC)cc(C2c3cccn3CCCN2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XHTBCMJGFPRNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-26-20-14-19(15-21(16-20)27-2)23-22-10-6-11-24(22)12-7-13-25(23)17-18-8-4-3-5-9-18/h3-6,8-11,14-16,23H,7,12-13,17H2,1-2H3.
What are the key properties of 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 362.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).