3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C28H25N7O3 — CID 134461193

About 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461193) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461193
• Molecular Formula: C28H25N7O3
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccnc2N2CC3CCC(C2)O3)o1
• InChI: InChI=1S/C28H25N7O3/c36-26-24(31-23(17-7-2-1-3-8-17)20-9-4-5-11-22(20)30-26)32-28-34-33-27(38-28)21-10-6-14-29-25(21)35-15-18-12-13-19(16-35)37-18/h1-11,14,18-19,24H,12-13,15-16H2,(H,30,36)(H,32,34)
• InChIKey: JPMGJYPVNUVUBC-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461193) is 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2cccnc2N2CC3CCC(C2)O3)o1.

What is the InChIKey of 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is JPMGJYPVNUVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c36-26-24(31-23(17-7-2-1-3-8-17)20-9-4-5-11-22(20)30-26)32-28-34-33-27(38-28)21-10-6-14-29-25(21)35-15-18-12-13-19(16-35)37-18/h1-11,14,18-19,24H,12-13,15-16H2,(H,30,36)(H,32,34).

What are the key properties of 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 507.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).