bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

C148H178F6N24O10S2 — CID 158621105

About bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (PubChem CID 158621105) has the molecular formula C148H178F6N24O10S2 and a molecular weight of 2631.33 g/mol. Its IUPAC name is bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 158621105
• Molecular Formula: C148H178F6N24O10S2
• Molecular Weight: 2631.33 g/mol
• Exact Mass: 2629.35
• IUPAC Name: bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• SMILES: CCC(CF)NC1CCC(C(=O)Cc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1.CCC(CF)NC1CCC(C(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1.CCC(CF)NC1CCN(C(=O)Cc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1.CCC(CF)NC1CCN(C(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1
• InChI: InChI=1S/2C26H31FN4O2.C25H30FN3O2.C24H29FN4O2.C24H29FN4OS.C23H28FN5OS/c2*1-3-20(13-27)30-22-10-23-6-7-24(11-22)31(23)26(32)12-21-9-19-8-17(4-5-18(19)14-29-21)25-15-28-16(2)33-25;1-3-21(13-26)29-22-8-6-17(7-9-22)24(30)12-23-11-20-10-18(4-5-19(20)14-28-23)25-15-27-16(2)31-25;1-3-20(13-25)28-21-6-8-29(9-7-21)24(30)12-22-11-19-10-17(4-5-18(19)14-27-22)23-15-26-16(2)31-23;1-3-20(13-25)27-21-8-6-16(7-9-21)23(30)12-22-11-19-10-17(4-5-18(19)14-26-22)24-29-28-15(2)31-24;1-3-19(13-24)26-20-6-8-29(9-7-20)22(30)12-21-11-18-10-16(4-5-17(18)14-25-21)23-28-27-15(2)31-23/h2*4-5,8-9,14-15,20,22-24,30H,3,6-7,10-13H2,1-2H3;4-5,10-11,14-15,17,21-22,29H,3,6-9,12-13H2,1-2H3;4-5,10-11,14-15,20-21,28H,3,6-9,12-13H2,1-2H3;4-5,10-11,14,16,20-21,27H,3,6-9,12-13H2,1-2H3;4-5,10-11,14,19-20,26H,3,6-9,12-13H2,1-2H3/t2*20?,22?,23-,24+
• InChIKey: HXZRLZIJCPPBFO-YTVDKEOISA-N
• XLogP: 27.48
• TPSA: 420.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 44
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2631.33
LogP ≤ 5	27.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (CID 158621105) is bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is CCC(CF)NC1CCC(C(=O)Cc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1.CCC(CF)NC1CCC(C(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1.CCC(CF)NC1CCN(C(=O)Cc2cc3cc(-c4cnc(C)o4)ccc3cn2)CC1.CCC(CF)NC1CCN(C(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)CC1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1.CCC(CF)NC1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cc2cc(-c3cnc(C)o3)ccc2cn1.

What is the InChIKey of bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The InChIKey is HXZRLZIJCPPBFO-YTVDKEOISA-N. The full InChI is InChI=1S/2C26H31FN4O2.C25H30FN3O2.C24H29FN4O2.C24H29FN4OS.C23H28FN5OS/c2*1-3-20(13-27)30-22-10-23-6-7-24(11-22)31(23)26(32)12-21-9-19-8-17(4-5-18(19)14-29-21)25-15-28-16(2)33-25;1-3-21(13-26)29-22-8-6-17(7-9-22)24(30)12-23-11-20-10-18(4-5-19(20)14-28-23)25-15-27-16(2)31-25;1-3-20(13-25)28-21-6-8-29(9-7-21)24(30)12-22-11-19-10-17(4-5-18(19)14-27-22)23-15-26-16(2)31-23;1-3-20(13-25)27-21-8-6-16(7-9-21)23(30)12-22-11-19-10-17(4-5-18(19)14-26-22)24-29-28-15(2)31-24;1-3-19(13-24)26-20-6-8-29(9-7-20)22(30)12-21-11-18-10-16(4-5-17(18)14-25-21)23-28-27-15(2)31-23/h2*4-5,8-9,14-15,20,22-24,30H,3,6-7,10-13H2,1-2H3;4-5,10-11,14-15,17,21-22,29H,3,6-9,12-13H2,1-2H3;4-5,10-11,14-15,20-21,28H,3,6-9,12-13H2,1-2H3;4-5,10-11,14,16,20-21,27H,3,6-9,12-13H2,1-2H3;4-5,10-11,14,19-20,26H,3,6-9,12-13H2,1-2H3/t2*20?,22?,23-,24+;;;;.

What are the key properties of bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone has a molecular weight of 2631.33 g/mol, XLogP of 27.48, 44 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(1R,5S)-3-(1-fluorobutan-2-ylamino)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone);1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone;1-[4-(1-fluorobutan-2-ylamino)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158621105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).