3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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

C47H51FN8O7 — CID 177155194

About 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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 177155194) has the molecular formula C47H51FN8O7 and a molecular weight of 858.97 g/mol. Its IUPAC name is 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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: 177155194
• Molecular Formula: C47H51FN8O7
• Molecular Weight: 858.97 g/mol
• Exact Mass: 858.39
• IUPAC Name: 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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: COc1cccc(CN2CCN(c3nc4c(c(=O)n3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@H]3C)[C@H]4C)C2=O)c1.[H][H]
• InChI: InChI=1S/C47H49FN8O7.H2/c1-26-19-34(20-27(2)39(26)48)55-41(57)36-11-14-53(29(4)40(36)49-44(55)54-16-15-52(46(54)60)25-30-7-6-8-35(21-30)61-5)42(58)38-23-33-22-32(31-12-17-62-18-13-31)9-10-37(33)56(38)47(24-28(47)3)43-50-45(59)63-51-43;/h6-10,19-23,28-29,31H,11-18,24-25H2,1-5H3,(H,50,51,59);1H/t28-,29+,47+;/m1./s1
• InChIKey: IGDNVYYQUWHNNY-AMLKSSCVSA-N
• XLogP: 6.75
• TPSA: 161.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.97
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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 177155194) is 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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 COc1cccc(CN2CCN(c3nc4c(c(=O)n3-c3cc(C)c(F)c(C)c3)CCN(C(=O)c3cc5cc(C6CCOCC6)ccc5n3[C@@]3(c5noc(=O)[nH]5)C[C@H]3C)[C@H]4C)C2=O)c1.[H][H].

What is the InChIKey of 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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 IGDNVYYQUWHNNY-AMLKSSCVSA-N. The full InChI is InChI=1S/C47H49FN8O7.H2/c1-26-19-34(20-27(2)39(26)48)55-41(57)36-11-14-53(29(4)40(36)49-44(55)54-16-15-52(46(54)60)25-30-7-6-8-35(21-30)61-5)42(58)38-23-33-22-32(31-12-17-62-18-13-31)9-10-37(33)56(38)47(24-28(47)3)43-50-45(59)63-51-43;/h6-10,19-23,28-29,31H,11-18,24-25H2,1-5H3,(H,50,51,59);1H/t28-,29+,47+;/m1./s1.

What are the key properties of 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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 858.97 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R)-1-[2-[(8S)-3-(4-fluoro-3,5-dimethylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-8-methyl-4-oxo-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 177155194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).