2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

C39H47ClFN3O3 — CID 6725613

About 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (PubChem CID 6725613) has the molecular formula C39H47ClFN3O3 and a molecular weight of 660.27 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• PubChem CID: 6725613
• Molecular Formula: C39H47ClFN3O3
• Molecular Weight: 660.27 g/mol
• Exact Mass: 659.33
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccccn3)CC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
• InChI: InChI=1S/C39H47ClFN3O3/c1-27-7-6-16-38(2)33(15-17-39(38,47)26-43-19-21-44(22-20-43)37-10-3-4-18-42-37)30-14-12-28(23-29(45)13-11-27)24-31(30)36(46)25-32-34(40)8-5-9-35(32)41/h3-5,7-10,12,14,18,24,29,33,45,47H,6,11,13,15-17,19-23,25-26H2,1-2H3/t29-,33-,38-,39+/m0/s1
• InChIKey: ZJNJHGOLIAPDCC-SMCRZOQGSA-N
• XLogP: 7.16
• TPSA: 76.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.27
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone (CID 6725613) is 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN2CCN(c3ccccn3)CC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

The InChIKey is ZJNJHGOLIAPDCC-SMCRZOQGSA-N. The full InChI is InChI=1S/C39H47ClFN3O3/c1-27-7-6-16-38(2)33(15-17-39(38,47)26-43-19-21-44(22-20-43)37-10-3-4-18-42-37)30-14-12-28(23-29(45)13-11-27)24-31(30)36(46)25-32-34(40)8-5-9-35(32)41/h3-5,7-10,12,14,18,24,29,33,45,47H,6,11,13,15-17,19-23,25-26H2,1-2H3/t29-,33-,38-,39+/m0/s1.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone has a molecular weight of 660.27 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone is sourced from PubChem (CID 6725613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).