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

C26H19N7O2 — CID 134461444

IUPAC(3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccccc3)c2)o1
InChIInChI=1S/C26H19N7O2/c34-24-23(29-22(17-9-3-1-4-10-17)20-13-7-8-14-21(20)28-24)30-26-32-31-25(35-26)18-15-27-33(16-18)19-11-5-2-6-12-19/h1-16,23H,(H,28,34)(H,30,32)/t23-/m1/s1
InChIKeyLFFUGCPYQDEDLT-HSZRJFAPSA-N
MW461.49 g/mol
LogP4.15
Rot. Bonds5

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

(3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461444) has the molecular formula C26H19N7O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461444
Molecular FormulaC26H19N7O2
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccccc3)c2)o1
InChIInChI=1S/C26H19N7O2/c34-24-23(29-22(17-9-3-1-4-10-17)20-13-7-8-14-21(20)28-24)30-26-32-31-25(35-26)18-15-27-33(16-18)19-11-5-2-6-12-19/h1-16,23H,(H,28,34)(H,30,32)/t23-/m1/s1
InChIKeyLFFUGCPYQDEDLT-HSZRJFAPSA-N
XLogP4.15
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461444) is (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnn(-c3ccccc3)c2)o1.
What is the InChIKey of (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LFFUGCPYQDEDLT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H19N7O2/c34-24-23(29-22(17-9-3-1-4-10-17)20-13-7-8-14-21(20)28-24)30-26-32-31-25(35-26)18-15-27-33(16-18)19-11-5-2-6-12-19/h1-16,23H,(H,28,34)(H,30,32)/t23-/m1/s1.
What are the key properties of (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 461.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-phenyl-3-[[5-(1-phenylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).