3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C24H18FN5O2 — CID 126497968

IUPAC3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Nc2nnc(-c3ccc(F)cc3)o2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H18FN5O2/c1-30-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(23(30)31)27-24-29-28-22(32-24)16-11-13-17(25)14-12-16/h2-14,21H,1H3,(H,27,29)
InChIKeyJBEIVACUDYJYED-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.13
Rot. Bonds4

About 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 126497968) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID126497968
Molecular FormulaC24H18FN5O2
Molecular Weight427.44 g/mol
Exact Mass427.14
IUPAC Name3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Nc2nnc(-c3ccc(F)cc3)o2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H18FN5O2/c1-30-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(23(30)31)27-24-29-28-22(32-24)16-11-13-17(25)14-12-16/h2-14,21H,1H3,(H,27,29)
InChIKeyJBEIVACUDYJYED-UHFFFAOYSA-N
XLogP4.13
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 126497968) is 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Nc2nnc(-c3ccc(F)cc3)o2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is JBEIVACUDYJYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c1-30-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)26-21(23(30)31)27-24-29-28-22(32-24)16-11-13-17(25)14-12-16/h2-14,21H,1H3,(H,27,29).
What are the key properties of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 427.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 126497968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).