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

C14H14F2N4O2 — CID 91910619

IUPAC7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc(F)cc1F)CC2
InChIInChI=1S/C14H14F2N4O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3
InChIKeyWEKWRYZLKRJFNG-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.56
Rot. Bonds1

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

7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910619) has the molecular formula C14H14F2N4O2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910619
Molecular FormulaC14H14F2N4O2
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCN(C(=O)c1ccc(F)cc1F)CC2
InChIInChI=1S/C14H14F2N4O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3
InChIKeyWEKWRYZLKRJFNG-UHFFFAOYSA-N
XLogP0.56
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[1-(3,5-difluorobenzoyl)-4-piperidyl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91920084
7-(2-Chloro-4-fluorobenzoyl)-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910617
7-(2,5-Difluorobenzoyl)-2-(2-methoxyethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910653
2-Chloro-5-fluoro-N-methyl-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}benzamide
CID 91910863
7-(2-Fluorobenzoyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91922342
4-{3-Oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carbonyl}benzonitrile
CID 91922345
7-(3-fluoro-4-methylbenzoyl)-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922356
3-[(2-methyl-3-oxo-2,3,5,6,8,9-hexahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]benzonitrile
CID 91922393
2-Chloro-6-fluoro-N-methyl-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}benzamide
CID 91922699
2-Benzyl-1'-(2-fluorobenzoyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-A]azepine-7,4'-piperidin]-3-one
CID 124044508
4-Benzyl-3-[1-(4-fluorobenzoyl)piperidin-4-YL]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 124073221
2-Benzyl-1'-(4-fluorobenzoyl)-2,3,5,6,8,9-hexahydrospiro[[1,2,4]triazolo[4,3-A]azepine-7,4'-piperidin]-3-one
CID 124074344

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910619) is 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCN(C(=O)c1ccc(F)cc1F)CC2.
What is the InChIKey of 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is WEKWRYZLKRJFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2/c1-18-14(22)20-7-6-19(5-4-12(20)17-18)13(21)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3.
What are the key properties of 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 308.29 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorobenzoyl)-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).