3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C45H45FN8O6 — CID 177155225

About 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177155225) has the molecular formula C45H45FN8O6 and a molecular weight of 812.90 g/mol. Its IUPAC name is 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177155225
• Molecular Formula: C45H45FN8O6
• Molecular Weight: 812.90 g/mol
• Exact Mass: 812.34
• IUPAC Name: 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2c(N3CCN(c4ccccc4)C3=O)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@@H]2C)[C@@H]3C)cc(C)c1F
• InChI: InChI=1S/C45H45FN8O6/c1-25-20-33(21-26(2)37(25)46)53-39(55)34-12-15-50(28(4)38(34)47-42(53)52-17-16-51(44(52)58)32-8-6-5-7-9-32)40(56)36-23-31-22-30(29-13-18-59-19-14-29)10-11-35(31)54(36)45(24-27(45)3)41-48-43(57)60-49-41/h5-11,20-23,27-29H,12-19,24H2,1-4H3,(H,48,49,57)/t27-,28+,45+/m0/s1
• InChIKey: YUYZRJGHLKSYNO-IEUUXCIYSA-N
• XLogP: 6.50
• TPSA: 151.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.90
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177155225) is 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2c(N3CCN(c4ccccc4)C3=O)nc3c(c2=O)CCN(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@]2(c4noc(=O)[nH]4)C[C@@H]2C)[C@@H]3C)cc(C)c1F.

What is the InChIKey of 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is YUYZRJGHLKSYNO-IEUUXCIYSA-N. The full InChI is InChI=1S/C45H45FN8O6/c1-25-20-33(21-26(2)37(25)46)53-39(55)34-12-15-50(28(4)38(34)47-42(53)52-17-16-51(44(52)58)32-8-6-5-7-9-32)40(56)36-23-31-22-30(29-13-18-59-19-14-29)10-11-35(31)54(36)45(24-27(45)3)41-48-43(57)60-49-41/h5-11,20-23,27-29H,12-19,24H2,1-4H3,(H,48,49,57)/t27-,28+,45+/m0/s1.

What are the key properties of 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 812.90 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-(2-oxo-3-phenylimidazolidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177155225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).