4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide

C48H47F2N9O6 — CID 177288495

About 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide

4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide (PubChem CID 177288495) has the molecular formula C48H47F2N9O6 and a molecular weight of 883.96 g/mol. Its IUPAC name is 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide
• PubChem CID: 177288495
• Molecular Formula: C48H47F2N9O6
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.36
• IUPAC Name: 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(C(N)=O)c(F)c4)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
• InChI: InChI=1S/C48H47F2N9O6/c1-24-16-32(17-25(2)40(24)50)59-42(56-14-13-55(46(56)63)30-7-9-33(41(51)60)34(49)20-30)39-35(53-59)21-31-8-11-37(39)57(31)43(61)38-19-29-18-27(28-12-15-64-47(4,5)23-28)6-10-36(29)58(38)48(22-26(48)3)44-52-45(62)65-54-44/h6-7,9-10,13-14,16-20,26,28,31,37H,8,11-12,15,21-23H2,1-5H3,(H2,51,60)(H,52,54,62)/t26-,28-,31+,37-,48-/m0/s1
• InChIKey: SYWRTFFEPBAZBO-PTMWSEHESA-N
• XLogP: 6.80
• TPSA: 181.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide?

The IUPAC name of 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide (CID 177288495) is 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(C(N)=O)c(F)c4)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F.

What is the InChIKey of 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide?

The InChIKey is SYWRTFFEPBAZBO-PTMWSEHESA-N. The full InChI is InChI=1S/C48H47F2N9O6/c1-24-16-32(17-25(2)40(24)50)59-42(56-14-13-55(46(56)63)30-7-9-33(41(51)60)34(49)20-30)39-35(53-59)21-31-8-11-37(39)57(31)43(61)38-19-29-18-27(28-12-15-64-47(4,5)23-28)6-10-36(29)58(38)48(22-26(48)3)44-52-45(62)65-54-44/h6-7,9-10,13-14,16-20,26,28,31,37H,8,11-12,15,21-23H2,1-5H3,(H2,51,60)(H,52,54,62)/t26-,28-,31+,37-,48-/m0/s1.

What are the key properties of 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide?

4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide has a molecular weight of 883.96 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1S,8R)-11-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 177288495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).