3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C27H28F2N4O3 — CID 170273368

About 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 170273368) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 170273368
• Molecular Formula: C27H28F2N4O3
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.21
• IUPAC Name: 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc(-c3noc(=O)[nH]3)cc1)CC(F)(F)C2
• InChI: InChI=1S/C27H28F2N4O3/c1-16-11-22(35-2)20(19-7-9-30-23(16)19)13-33-10-8-26(14-27(28,29)15-26)12-21(33)17-3-5-18(6-4-17)24-31-25(34)36-32-24/h3-7,9,11,21,30H,8,10,12-15H2,1-2H3,(H,31,32,34)/t21-/m0/s1
• InChIKey: MQWOHDJOAMPKQE-NRFANRHFSA-N
• XLogP: 5.58
• TPSA: 87.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 170273368) is 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1ccc(-c3noc(=O)[nH]3)cc1)CC(F)(F)C2.

What is the InChIKey of 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is MQWOHDJOAMPKQE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-11-22(35-2)20(19-7-9-30-23(16)19)13-33-10-8-26(14-27(28,29)15-26)12-21(33)17-3-5-18(6-4-17)24-31-25(34)36-32-24/h3-7,9,11,21,30H,8,10,12-15H2,1-2H3,(H,31,32,34)/t21-/m0/s1.

What are the key properties of 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 494.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 170273368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).