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

C24H15FN6O2 — CID 134461211

IUPAC2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1F
InChIInChI=1S/C24H15FN6O2/c25-18-11-10-15(12-16(18)13-26)23-30-31-24(33-23)29-21-22(32)27-19-9-5-4-8-17(19)20(28-21)14-6-2-1-3-7-14/h1-12,21H,(H,27,32)(H,29,31)
InChIKeyNEEPYRMXBXIQCA-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.98
Rot. Bonds4

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

2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 134461211) has the molecular formula C24H15FN6O2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID134461211
Molecular FormulaC24H15FN6O2
Molecular Weight438.42 g/mol
Exact Mass438.12
IUPAC Name2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1F
InChIInChI=1S/C24H15FN6O2/c25-18-11-10-15(12-16(18)13-26)23-30-31-24(33-23)29-21-22(32)27-19-9-5-4-8-17(19)20(28-21)14-6-2-1-3-7-14/h1-12,21H,(H,27,32)(H,29,31)
InChIKeyNEEPYRMXBXIQCA-UHFFFAOYSA-N
XLogP3.98
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(5-(3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
CID 25023709
2-fluoro-N-[2-methyl-4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 24782554
N-[2-ethyl-4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2-fluorobenzamide
CID 24782800
US11390631, Example 123
CID 134461069
US11390631, Example 127
CID 134461112
US11390631, Example 152
CID 134461121
US11390631, Example 7a
CID 134461145
US11390631, Example 14
CID 134461376
US11390631, Example 356
CID 134461460
US11390631, Example 126a
CID 134461462
US11390631, Example 119
CID 134461469
US11390631, Example 355a
CID 134461504

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 134461211) is 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile is N#Cc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1F.
What is the InChIKey of 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is NEEPYRMXBXIQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN6O2/c25-18-11-10-15(12-16(18)13-26)23-30-31-24(33-23)29-21-22(32)27-19-9-5-4-8-17(19)20(28-21)14-6-2-1-3-7-14/h1-12,21H,(H,27,32)(H,29,31).
What are the key properties of 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile?
2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 438.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 134461211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).