7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C19H26N4O5 — CID 91910659

IUPAC7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(C(=O)Cc1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C19H26N4O5/c1-26-11-10-23-19(25)22-9-8-21(7-6-17(22)20-23)18(24)13-14-4-5-15(27-2)16(12-14)28-3/h4-5,12H,6-11,13H2,1-3H3
InChIKeyPDBDLYNPDZJPRU-UHFFFAOYSA-N
MW390.44 g/mol
LogP0.34
Rot. Bonds7

About 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910659) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910659
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOCCn1nc2n(c1=O)CCN(C(=O)Cc1ccc(OC)c(OC)c1)CC2
InChIInChI=1S/C19H26N4O5/c1-26-11-10-23-19(25)22-9-8-21(7-6-17(22)20-23)18(24)13-14-4-5-15(27-2)16(12-14)28-3/h4-5,12H,6-11,13H2,1-3H3
InChIKeyPDBDLYNPDZJPRU-UHFFFAOYSA-N
XLogP0.34
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one 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 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910659) is 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COCCn1nc2n(c1=O)CCN(C(=O)Cc1ccc(OC)c(OC)c1)CC2.
What is the InChIKey of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is PDBDLYNPDZJPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-26-11-10-23-19(25)22-9-8-21(7-6-17(22)20-23)18(24)13-14-4-5-15(27-2)16(12-14)28-3/h4-5,12H,6-11,13H2,1-3H3.
What are the key properties of 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 390.44 g/mol, XLogP of 0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).