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

C27H28N8O3 — CID 134461489

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

(3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461489) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461489
• Molecular Formula: C27H28N8O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CC(C)n1cc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)n1
• InChI: InChI=1S/C27H28N8O3/c1-17(2)35-16-20(24(33-35)34-12-14-37-15-13-34)26-31-32-27(38-26)30-23-25(36)28-21-11-7-6-10-19(21)22(29-23)18-8-4-3-5-9-18/h3-11,16-17,23H,12-15H2,1-2H3,(H,28,36)(H,30,32)/t23-/m1/s1
• InChIKey: RFKULGJJUXGBES-HSZRJFAPSA-N
• XLogP: 3.58
• TPSA: 122.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461489) is (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-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 (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC(C)n1cc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)n1.

What is the InChIKey of (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is RFKULGJJUXGBES-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-17(2)35-16-20(24(33-35)34-12-14-37-15-13-34)26-31-32-27(38-26)30-23-25(36)28-21-11-7-6-10-19(21)22(29-23)18-8-4-3-5-9-18/h3-11,16-17,23H,12-15H2,1-2H3,(H,28,36)(H,30,32)/t23-/m1/s1.

What are the key properties of (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 512.57 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(3-morpholin-4-yl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).