(16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C61H64Cl2FN9O9 — CID 167562343

About (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

(16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 167562343) has the molecular formula C61H64Cl2FN9O9 and a molecular weight of 1157.14 g/mol. Its IUPAC name is (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
• PubChem CID: 167562343
• Molecular Formula: C61H64Cl2FN9O9
• Molecular Weight: 1157.14 g/mol
• Exact Mass: 1155.42
• IUPAC Name: (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
• SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(c3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C61H64Cl2FN9O9/c1-37(2)81-54-32-47(78-6)18-20-49(54)59-67-57(40-9-13-43(62)14-10-40)58(41-11-15-44(63)16-12-41)73(59)61(77)71-24-23-70(55(75)36-71)25-27-80-29-28-79-26-21-46(74)8-7-22-72-52(33-65)56-42-30-53(38(3)66-34-42)82-39(4)50-31-45(64)17-19-48(50)60(76)69(5)35-51(56)68-72/h9-20,30-32,34,37,39,57-58H,7-8,21-29,35-36H2,1-6H3/t39-,57-,58+/m1/s1
• InChIKey: NPLKTAUBUQBBHM-PTDUONSTSA-N
• XLogP: 10.37
• TPSA: 194.25 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.14
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

The IUPAC name of (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 167562343) is (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

The canonical SMILES for (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCOCCOCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(c3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1.

What is the InChIKey of (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

The InChIKey is NPLKTAUBUQBBHM-PTDUONSTSA-N. The full InChI is InChI=1S/C61H64Cl2FN9O9/c1-37(2)81-54-32-47(78-6)18-20-49(54)59-67-57(40-9-13-43(62)14-10-40)58(41-11-15-44(63)16-12-41)73(59)61(77)71-24-23-70(55(75)36-71)25-27-80-29-28-79-26-21-46(74)8-7-22-72-52(33-65)56-42-30-53(38(3)66-34-42)82-39(4)50-31-45(64)17-19-48(50)60(76)69(5)35-51(56)68-72/h9-20,30-32,34,37,39,57-58H,7-8,21-29,35-36H2,1-6H3/t39-,57-,58+/m1/s1.

What are the key properties of (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?

(16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile has a molecular weight of 1157.14 g/mol, XLogP of 10.37, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-4-[6-[2-[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]ethoxy]ethoxy]-4-oxohexyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is sourced from PubChem (CID 167562343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).