(16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C62H67Cl2FN10O7 — CID 167548585

About (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 167548585) has the molecular formula C62H67Cl2FN10O7 and a molecular weight of 1154.18 g/mol. Its IUPAC name is (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

• Compound Name: (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
• PubChem CID: 167548585
• Molecular Formula: C62H67Cl2FN10O7
• Molecular Weight: 1154.18 g/mol
• Exact Mass: 1152.46
• IUPAC Name: (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
• SMILES: COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(n3)O[C@H](C)c3cc(F)ccc3C(=O)N(C)C4)C(=O)C2)c(OC(C)C)c1
• InChI: InChI=1S/C62H67Cl2FN10O7/c1-38(2)81-54-33-47(80-6)25-27-49(54)59-69-57(41-16-20-43(63)21-17-41)58(42-18-22-44(64)23-19-42)75(59)62(79)73-31-30-72(55(77)37-73)28-12-10-8-7-9-11-14-46(76)15-13-29-74-53(34-66)56-51-35-67-39(3)60(68-51)82-40(4)50-32-45(65)24-26-48(50)61(78)71(5)36-52(56)70-74/h16-27,32-33,35,38,40,57-58H,7-15,28-31,36-37H2,1-6H3/t40-,57-,58+/m1/s1
• InChIKey: NSLLPYMIWHDQKF-CFULBUGMSA-N
• XLogP: 12.08
• TPSA: 188.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.18
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The IUPAC name of (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 167548585) is (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

What is the SMILES notation for (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The canonical SMILES for (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCN(CCCCCCCCC(=O)CCCn3nc4c(c3C#N)-c3cnc(C)c(n3)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-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

The InChIKey is NSLLPYMIWHDQKF-CFULBUGMSA-N. The full InChI is InChI=1S/C62H67Cl2FN10O7/c1-38(2)81-54-33-47(80-6)25-27-49(54)59-69-57(41-16-20-43(63)21-17-41)58(42-18-22-44(64)23-19-42)75(59)62(79)73-31-30-72(55(77)37-73)28-12-10-8-7-9-11-14-46(76)15-13-29-74-53(34-66)56-51-35-67-39(3)60(68-51)82-40(4)50-32-45(65)24-26-48(50)61(78)71(5)36-52(56)70-74/h16-27,32-33,35,38,40,57-58H,7-15,28-31,36-37H2,1-6H3/t40-,57-,58+/m1/s1.

What are the key properties of (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?

(16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 1154.18 g/mol, XLogP of 12.08, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-4-[12-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]-4-oxododecyl]-13-fluoro-8,16,19-trimethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 167548585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).