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

C21H21FN4O3 — CID 91922494

IUPAC2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccc(C(=O)N2CCc3nn(Cc4ccccc4)c(=O)n3CC2)cc1F
InChIInChI=1S/C21H21FN4O3/c1-29-18-8-7-16(13-17(18)22)20(27)24-10-9-19-23-26(21(28)25(19)12-11-24)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyAXCDSGXXIDMGRD-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.94
Rot. Bonds4

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

2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922494) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922494
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccc(C(=O)N2CCc3nn(Cc4ccccc4)c(=O)n3CC2)cc1F
InChIInChI=1S/C21H21FN4O3/c1-29-18-8-7-16(13-17(18)22)20(27)24-10-9-19-23-26(21(28)25(19)12-11-24)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyAXCDSGXXIDMGRD-UHFFFAOYSA-N
XLogP1.94
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922494) is 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1ccc(C(=O)N2CCc3nn(Cc4ccccc4)c(=O)n3CC2)cc1F.
What is the InChIKey of 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is AXCDSGXXIDMGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-18-8-7-16(13-17(18)22)20(27)24-10-9-19-23-26(21(28)25(19)12-11-24)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 396.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(3-fluoro-4-methoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).