2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

C22H20N4O3 — CID 135412980

IUPAC2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1cc(OC)cc(C2=Nc3ccc(OC)cc3C(c3cccnc3)=NN2)c1
InChIInChI=1S/C22H20N4O3/c1-27-16-6-7-20-19(12-16)21(14-5-4-8-23-13-14)25-26-22(24-20)15-9-17(28-2)11-18(10-15)29-3/h4-13H,1-3H3,(H,24,26)
InChIKeyKNAAGCUTNPZSPW-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.54
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine

2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135412980) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135412980
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESCOc1cc(OC)cc(C2=Nc3ccc(OC)cc3C(c3cccnc3)=NN2)c1
InChIInChI=1S/C22H20N4O3/c1-27-16-6-7-20-19(12-16)21(14-5-4-8-23-13-14)25-26-22(24-20)15-9-17(28-2)11-18(10-15)29-3/h4-13H,1-3H3,(H,24,26)
InChIKeyKNAAGCUTNPZSPW-UHFFFAOYSA-N
XLogP3.54
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine 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-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135412980) is 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is COc1cc(OC)cc(C2=Nc3ccc(OC)cc3C(c3cccnc3)=NN2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is KNAAGCUTNPZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-27-16-6-7-20-19(12-16)21(14-5-4-8-23-13-14)25-26-22(24-20)15-9-17(28-2)11-18(10-15)29-3/h4-13H,1-3H3,(H,24,26).
What are the key properties of 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 388.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-7-methoxy-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135412980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).