3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen

C47H51FN8O6 — CID 177155313

About 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen

3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen (PubChem CID 177155313) has the molecular formula C47H51FN8O6 and a molecular weight of 842.97 g/mol. Its IUPAC name is 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen.

Molecular Properties

• Compound Name: 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen
• PubChem CID: 177155313
• Molecular Formula: C47H51FN8O6
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.39
• IUPAC Name: 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen
• SMILES: Cc1cc(-n2c(N3CCN([C@@H](C)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.[H][H]
• InChI: InChI=1S/C47H49FN8O6.H2/c1-26-21-35(22-27(2)39(26)48)55-41(57)36-13-16-52(30(5)40(36)49-44(55)54-18-17-53(46(54)60)29(4)31-9-7-6-8-10-31)42(58)38-24-34-23-33(32-14-19-61-20-15-32)11-12-37(34)56(38)47(25-28(47)3)43-50-45(59)62-51-43;/h6-12,21-24,28-30,32H,13-20,25H2,1-5H3,(H,50,51,59);1H/t28-,29+,30-,47+;/m1./s1
• InChIKey: MTVNZSXAWILYKA-KXVVQMQJSA-N
• XLogP: 7.31
• TPSA: 151.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen?

The IUPAC name of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen (CID 177155313) is 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen.

What is the SMILES notation for 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen?

The canonical SMILES for 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen is Cc1cc(-n2c(N3CCN([C@@H](C)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.[H][H].

What is the InChIKey of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen?

The InChIKey is MTVNZSXAWILYKA-KXVVQMQJSA-N. The full InChI is InChI=1S/C47H49FN8O6.H2/c1-26-21-35(22-27(2)39(26)48)55-41(57)36-13-16-52(30(5)40(36)49-44(55)54-18-17-53(46(54)60)29(4)31-9-7-6-8-10-31)42(58)38-24-34-23-33(32-14-19-61-20-15-32)11-12-37(34)56(38)47(25-28(47)3)43-50-45(59)62-51-43;/h6-12,21-24,28-30,32H,13-20,25H2,1-5H3,(H,50,51,59);1H/t28-,29+,30-,47+;/m1./s1.

What are the key properties of 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen?

3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen has a molecular weight of 842.97 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R)-1-[2-[(8R)-3-(4-fluoro-3,5-dimethylphenyl)-8-methyl-4-oxo-2-[2-oxo-3-[(1S)-1-phenylethyl]imidazolidin-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 hydrogen is sourced from PubChem (CID 177155313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).