3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C27H22F3N7O3 — CID 134461475

About 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461475) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-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-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461475
• Molecular Formula: C27H22F3N7O3
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.17
• IUPAC Name: 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)nc2N2CCOCC2)o1
• InChI: InChI=1S/C27H22F3N7O3/c28-27(29,30)20-11-10-18(23(32-20)37-12-14-39-15-13-37)25-35-36-26(40-25)34-22-24(38)31-19-9-5-4-8-17(19)21(33-22)16-6-2-1-3-7-16/h1-11,22H,12-15H2,(H,31,38)(H,34,36)
• InChIKey: DKVAKMZBJBVUTM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 117.77 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	549.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-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-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461475) is 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-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-morpholin-4-yl-6-(trifluoromethyl)-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-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)nc2N2CCOCC2)o1.

What is the InChIKey of 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is DKVAKMZBJBVUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c28-27(29,30)20-11-10-18(23(32-20)37-12-14-39-15-13-37)25-35-36-26(40-25)34-22-24(38)31-19-9-5-4-8-17(19)21(33-22)16-6-2-1-3-7-16/h1-11,22H,12-15H2,(H,31,38)(H,34,36).

What are the key properties of 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 549.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).