2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol

C23H22N2O3 — CID 136653923

IUPAC2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(OC)c(C2CC(c3ccccc3O)=Nc3ccccc3N2)c1
InChIInChI=1S/C23H22N2O3/c1-27-15-11-12-23(28-2)17(13-15)21-14-20(16-7-3-6-10-22(16)26)24-18-8-4-5-9-19(18)25-21/h3-13,21,25-26H,14H2,1-2H3
InChIKeyIXOVWGQYISCJQS-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.09
Rot. Bonds4

About 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol

2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 136653923) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
PubChem CID136653923
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol
SMILESCOc1ccc(OC)c(C2CC(c3ccccc3O)=Nc3ccccc3N2)c1
InChIInChI=1S/C23H22N2O3/c1-27-15-11-12-23(28-2)17(13-15)21-14-20(16-7-3-6-10-22(16)26)24-18-8-4-5-9-19(18)25-21/h3-13,21,25-26H,14H2,1-2H3
InChIKeyIXOVWGQYISCJQS-UHFFFAOYSA-N
XLogP5.09
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol (CID 136653923) is 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol is COc1ccc(OC)c(C2CC(c3ccccc3O)=Nc3ccccc3N2)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is IXOVWGQYISCJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-27-15-11-12-23(28-2)17(13-15)21-14-20(16-7-3-6-10-22(16)26)24-18-8-4-5-9-19(18)25-21/h3-13,21,25-26H,14H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol?
2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 374.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 136653923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).