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

C27H24F3N7O3 — CID 137355558

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

3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 137355558) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• PubChem CID: 137355558
• Molecular Formula: C27H24F3N7O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.19
• IUPAC Name: 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2N(c2ccccc2)CC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
• InChI: InChI=1S/C27H24F3N7O3/c28-27(29,30)17-14-22(36-10-12-39-13-11-36)23(31-15-17)25-34-35-26(40-25)33-20-16-37(18-6-2-1-3-7-18)21-9-5-4-8-19(21)32-24(20)38/h1-9,14-15,20H,10-13,16H2,(H,32,38)(H,33,35)
• InChIKey: JNRJPRMDKUAACJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 137355558) is 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

What is the SMILES notation for 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?

The canonical SMILES for 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1Nc2ccccc2N(c2ccccc2)CC1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.

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

The InChIKey is JNRJPRMDKUAACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c28-27(29,30)17-14-22(36-10-12-39-13-11-36)23(31-15-17)25-34-35-26(40-25)33-20-16-37(18-6-2-1-3-7-18)21-9-5-4-8-19(21)32-24(20)38/h1-9,14-15,20H,10-13,16H2,(H,32,38)(H,33,35).

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

3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 551.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 137355558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).