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

C22H15FN6O2 — CID 134461150

IUPAC3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccnc(F)c2)o1
InChIInChI=1S/C22H15FN6O2/c23-17-12-14(10-11-24-17)21-28-29-22(31-21)27-19-20(30)25-16-9-5-4-8-15(16)18(26-19)13-6-2-1-3-7-13/h1-12,19H,(H,25,30)(H,27,29)
InChIKeyKZOMWSQJJHFWNT-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.50
Rot. Bonds4

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

3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461150) has the molecular formula C22H15FN6O2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461150
Molecular FormulaC22H15FN6O2
Molecular Weight414.40 g/mol
Exact Mass414.12
IUPAC Name3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccnc(F)c2)o1
InChIInChI=1S/C22H15FN6O2/c23-17-12-14(10-11-24-17)21-28-29-22(31-21)27-19-20(30)25-16-9-5-4-8-15(16)18(26-19)13-6-2-1-3-7-13/h1-12,19H,(H,25,30)(H,27,29)
InChIKeyKZOMWSQJJHFWNT-UHFFFAOYSA-N
XLogP3.50
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461150) is 3-[[5-(2-fluoro-4-pyridinyl)-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-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccnc(F)c2)o1.
What is the InChIKey of 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KZOMWSQJJHFWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN6O2/c23-17-12-14(10-11-24-17)21-28-29-22(31-21)27-19-20(30)25-16-9-5-4-8-15(16)18(26-19)13-6-2-1-3-7-13/h1-12,19H,(H,25,30)(H,27,29).
What are the key properties of 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 414.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluoro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).