3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C25H17FN8O2 — CID 134461314

IUPAC3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cncn3)c(F)c2)o1
InChIInChI=1S/C25H17FN8O2/c26-18-12-16(10-11-20(18)34-14-27-13-28-34)24-32-33-25(36-24)31-22-23(35)29-19-9-5-4-8-17(19)21(30-22)15-6-2-1-3-7-15/h1-14,22H,(H,29,35)(H,31,33)
InChIKeyXYNWKHMXJXOPPE-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.68
Rot. Bonds5

About 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461314) has the molecular formula C25H17FN8O2 and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461314
Molecular FormulaC25H17FN8O2
Molecular Weight480.46 g/mol
Exact Mass480.15
IUPAC Name3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cncn3)c(F)c2)o1
InChIInChI=1S/C25H17FN8O2/c26-18-12-16(10-11-20(18)34-14-27-13-28-34)24-32-33-25(36-24)31-22-23(35)29-19-9-5-4-8-17(19)21(30-22)15-6-2-1-3-7-15/h1-14,22H,(H,29,35)(H,31,33)
InChIKeyXYNWKHMXJXOPPE-UHFFFAOYSA-N
XLogP3.68
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

US11390631, Example 7a
CID 134461145
US11390631, Example 356
CID 134461460
US11390631, Example 126a
CID 134461462
US11390631, Example 380
CID 134461505
US11390631, Example 201
CID 126497968
US11390631, Example 6
CID 134461077
US11390631, Example 50
CID 134461132
US11390631, Example 3
CID 134461142
US11390631, Example 112
CID 134461247
US11390631, Example 202
CID 134461386
US11390631, Example 7b
CID 134461408
US11390631, Example 126b
CID 134461456

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461314) is 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cncn3)c(F)c2)o1.
What is the InChIKey of 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XYNWKHMXJXOPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN8O2/c26-18-12-16(10-11-20(18)34-14-27-13-28-34)24-32-33-25(36-24)31-22-23(35)29-19-9-5-4-8-17(19)21(30-22)15-6-2-1-3-7-15/h1-14,22H,(H,29,35)(H,31,33).
What are the key properties of 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 480.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).