3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H53ClF3N7O6 — CID 166564876

About 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166564876) has the molecular formula C49H53ClF3N7O6 and a molecular weight of 928.45 g/mol. Its IUPAC name is 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166564876
• Molecular Formula: C49H53ClF3N7O6
• Molecular Weight: 928.45 g/mol
• Exact Mass: 927.37
• IUPAC Name: 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=O)N1C[C@@H]2C(=O)N(CCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c3cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@H]1C
• InChI: InChI=1S/C49H53ClF3N7O6/c1-3-41(63)58-26-38-49(66)57(37-23-54-45-32(46(37)59(38)24-27(58)2)22-34(50)42(44(45)53)43-35(52)10-9-11-39(43)61)17-8-6-4-5-7-16-56-18-14-28(15-19-56)30-20-29(51)21-31-33(30)25-60(48(31)65)36-12-13-40(62)55-47(36)64/h9-11,20-23,27-28,36,38,61H,3-8,12-19,24-26H2,1-2H3,(H,55,62,64)/t27-,36?,38-/m1/s1
• InChIKey: VBICFXILWQYCQK-ULUUSGLTSA-N
• XLogP: 7.43
• TPSA: 146.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.45
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166564876) is 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=O)N1C[C@@H]2C(=O)N(CCCCCCCN3CCC(c4cc(F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c3cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@H]1C.

What is the InChIKey of 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VBICFXILWQYCQK-ULUUSGLTSA-N. The full InChI is InChI=1S/C49H53ClF3N7O6/c1-3-41(63)58-26-38-49(66)57(37-23-54-45-32(46(37)59(38)24-27(58)2)22-34(50)42(44(45)53)43-35(52)10-9-11-39(43)61)17-8-6-4-5-7-16-56-18-14-28(15-19-56)30-20-29(51)21-31-33(30)25-60(48(31)65)36-12-13-40(62)55-47(36)64/h9-11,20-23,27-28,36,38,61H,3-8,12-19,24-26H2,1-2H3,(H,55,62,64)/t27-,36?,38-/m1/s1.

What are the key properties of 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 928.45 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166564876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).