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

C14H15FN4O3 — CID 91910584

IUPAC7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1F
InChIInChI=1S/C14H15FN4O3/c1-22-11-3-2-9(8-10(11)15)13(20)18-5-4-12-16-17-14(21)19(12)7-6-18/h2-3,8H,4-7H2,1H3,(H,17,21)
InChIKeyZBOOMLOCTOFVET-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.42
Rot. Bonds2

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

7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910584) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910584
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1F
InChIInChI=1S/C14H15FN4O3/c1-22-11-3-2-9(8-10(11)15)13(20)18-5-4-12-16-17-14(21)19(12)7-6-18/h2-3,8H,4-7H2,1H3,(H,17,21)
InChIKeyZBOOMLOCTOFVET-UHFFFAOYSA-N
XLogP0.42
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910584) is 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is ZBOOMLOCTOFVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-22-11-3-2-9(8-10(11)15)13(20)18-5-4-12-16-17-14(21)19(12)7-6-18/h2-3,8H,4-7H2,1H3,(H,17,21).
What are the key properties of 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 306.30 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).