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

C14H15FN4O2 — CID 91922356

IUPAC7-(3-fluoro-4-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1F
InChIInChI=1S/C14H15FN4O2/c1-9-2-3-10(8-11(9)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)
InChIKeyWTIVFQDJMNWCSE-UHFFFAOYSA-N
MW290.30 g/mol
LogP0.72
Rot. Bonds1

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

7-(3-fluoro-4-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922356) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 7-(3-fluoro-4-methylbenzoyl)-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-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922356
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name7-(3-fluoro-4-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1F
InChIInChI=1S/C14H15FN4O2/c1-9-2-3-10(8-11(9)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)
InChIKeyWTIVFQDJMNWCSE-UHFFFAOYSA-N
XLogP0.72
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methylbenzoyl)-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-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922356) is 7-(3-fluoro-4-methylbenzoyl)-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-methylbenzoyl)-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-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cc1ccc(C(=O)N2CCc3n[nH]c(=O)n3CC2)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is WTIVFQDJMNWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-9-2-3-10(8-11(9)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-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(3-fluoro-4-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 290.30 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methylbenzoyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).