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

C21H17N7O2 — CID 134461155

IUPAC3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCn1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)cn1
InChIInChI=1S/C21H17N7O2/c1-28-12-14(11-22-28)20-26-27-21(30-20)25-18-19(29)23-16-10-6-5-9-15(16)17(24-18)13-7-3-2-4-8-13/h2-12,18H,1H3,(H,23,29)(H,25,27)
InChIKeyCUDYEMJTETURHX-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.70
Rot. Bonds4

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

3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461155) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461155
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCn1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)cn1
InChIInChI=1S/C21H17N7O2/c1-28-12-14(11-22-28)20-26-27-21(30-20)25-18-19(29)23-16-10-6-5-9-15(16)17(24-18)13-7-3-2-4-8-13/h2-12,18H,1H3,(H,23,29)(H,25,27)
InChIKeyCUDYEMJTETURHX-UHFFFAOYSA-N
XLogP2.70
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461155) is 3-[[5-(1-methylpyrazol-4-yl)-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-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cn1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)cn1.
What is the InChIKey of 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is CUDYEMJTETURHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-28-12-14(11-22-28)20-26-27-21(30-20)25-18-19(29)23-16-10-6-5-9-15(16)17(24-18)13-7-3-2-4-8-13/h2-12,18H,1H3,(H,23,29)(H,25,27).
What are the key properties of 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 399.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-methylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).