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

C16H18F2N4O3 — CID 91910653

IUPAC7-(2,5-difluorobenzoyl)-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)c1cc(F)ccc1F)CC2
InChIInChI=1S/C16H18F2N4O3/c1-25-9-8-22-16(24)21-7-6-20(5-4-14(21)19-22)15(23)12-10-11(17)2-3-13(12)18/h2-3,10H,4-9H2,1H3
InChIKeyXJCVZPANBXTAGH-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.67
Rot. Bonds4

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

7-(2,5-difluorobenzoyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910653) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is 7-(2,5-difluorobenzoyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2,5-difluorobenzoyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910653
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name7-(2,5-difluorobenzoyl)-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)c1cc(F)ccc1F)CC2
InChIInChI=1S/C16H18F2N4O3/c1-25-9-8-22-16(24)21-7-6-20(5-4-14(21)19-22)15(23)12-10-11(17)2-3-13(12)18/h2-3,10H,4-9H2,1H3
InChIKeyXJCVZPANBXTAGH-UHFFFAOYSA-N
XLogP0.67
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910653) is 7-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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)c1cc(F)ccc1F)CC2.
What is the InChIKey of 7-(2,5-difluorobenzoyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is XJCVZPANBXTAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-25-9-8-22-16(24)21-7-6-20(5-4-14(21)19-22)15(23)12-10-11(17)2-3-13(12)18/h2-3,10H,4-9H2,1H3.
What are the key properties of 7-(2,5-difluorobenzoyl)-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2,5-difluorobenzoyl)-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 352.34 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorobenzoyl)-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 91910653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).