ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate

C28H30F2N4O4 — CID 160760343

About ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate

ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate (PubChem CID 160760343) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
• PubChem CID: 160760343
• Molecular Formula: C28H30F2N4O4
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
• SMILES: CCOC(=O)CC1CC2(CCN(c3ccc(NC(=O)c4nnc(Cc5ccc(F)c(F)c5)o4)cc3)CC2)C1
• InChI: InChI=1S/C28H30F2N4O4/c1-2-37-25(35)15-19-16-28(17-19)9-11-34(12-10-28)21-6-4-20(5-7-21)31-26(36)27-33-32-24(38-27)14-18-3-8-22(29)23(30)13-18/h3-8,13,19H,2,9-12,14-17H2,1H3,(H,31,36)
• InChIKey: RXZBTKOPIZMEHO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?

The IUPAC name of ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate (CID 160760343) is ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate.

What is the SMILES notation for ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?

The canonical SMILES for ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate is CCOC(=O)CC1CC2(CCN(c3ccc(NC(=O)c4nnc(Cc5ccc(F)c(F)c5)o4)cc3)CC2)C1.

What is the InChIKey of ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?

The InChIKey is RXZBTKOPIZMEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-2-37-25(35)15-19-16-28(17-19)9-11-34(12-10-28)21-6-4-20(5-7-21)31-26(36)27-33-32-24(38-27)14-18-3-8-22(29)23(30)13-18/h3-8,13,19H,2,9-12,14-17H2,1H3,(H,31,36).

What are the key properties of ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate?

ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate has a molecular weight of 524.57 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate is sourced from PubChem (CID 160760343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).