5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

C28H26F3N7O3 — CID 176704444

About 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 176704444) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 176704444
• Molecular Formula: C28H26F3N7O3
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.20
• IUPAC Name: 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: C=C/C=C(\C=C/C)C1=NC(Nc2nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o2)C(=O)Nc2ccccc21
• InChI: InChI=1S/C28H26F3N7O3/c1-3-7-17(8-4-2)22-19-9-5-6-10-20(19)33-25(39)24(34-22)35-27-37-36-26(41-27)23-21(38-11-13-40-14-12-38)15-18(16-32-23)28(29,30)31/h3-10,15-16,24H,1,11-14H2,2H3,(H,33,39)(H,35,37)/b8-4-,17-7+
• InChIKey: KNICTHXFNBXKAU-JTZMYGOQSA-N
• XLogP: 4.85
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 176704444) is 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

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

The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is C=C/C=C(\C=C/C)C1=NC(Nc2nnc(-c3ncc(C(F)(F)F)cc3N3CCOCC3)o2)C(=O)Nc2ccccc21.

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

The InChIKey is KNICTHXFNBXKAU-JTZMYGOQSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-3-7-17(8-4-2)22-19-9-5-6-10-20(19)33-25(39)24(34-22)35-27-37-36-26(41-27)23-21(38-11-13-40-14-12-38)15-18(16-32-23)28(29,30)31/h3-10,15-16,24H,1,11-14H2,2H3,(H,33,39)(H,35,37)/b8-4-,17-7+.

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

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 565.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 176704444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).