(3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H48F3N9O5 — CID 170336754

About (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170336754) has the molecular formula C42H48F3N9O5 and a molecular weight of 815.90 g/mol. Its IUPAC name is (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170336754
• Molecular Formula: C42H48F3N9O5
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.37
• IUPAC Name: (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC12CNc3nnc(-c4cc(F)cc(F)c4O)cc3N1CCN(C(=O)C1(F)CCC(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5)CC3)CC1)C2
• InChI: InChI=1S/C42H48F3N9O5/c1-2-41-23-46-37-34(20-32(48-49-37)30-17-27(43)18-31(44)36(30)56)54(41)16-15-52(24-41)40(59)42(45)9-7-25(8-10-42)21-50-11-13-51(14-12-50)28-4-3-26-22-53(39(58)29(26)19-28)33-5-6-35(55)47-38(33)57/h3-4,17-20,25,33,56H,2,5-16,21-24H2,1H3,(H,46,49)(H,47,55,57)/t25?,33-,41?,42?/m0/s1
• InChIKey: ZWWFYIHTAADWFE-YQEWMMMQSA-N
• XLogP: 3.83
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170336754) is (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC12CNc3nnc(-c4cc(F)cc(F)c4O)cc3N1CCN(C(=O)C1(F)CCC(CN3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCC(=O)NC4=O)C5)CC3)CC1)C2.

What is the InChIKey of (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZWWFYIHTAADWFE-YQEWMMMQSA-N. The full InChI is InChI=1S/C42H48F3N9O5/c1-2-41-23-46-37-34(20-32(48-49-37)30-17-27(43)18-31(44)36(30)56)54(41)16-15-52(24-41)40(59)42(45)9-7-25(8-10-42)21-50-11-13-51(14-12-50)28-4-3-26-22-53(39(58)29(26)19-28)33-5-6-35(55)47-38(33)57/h3-4,17-20,25,33,56H,2,5-16,21-24H2,1H3,(H,46,49)(H,47,55,57)/t25?,33-,41?,42?/m0/s1.

What are the key properties of (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 815.90 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[[4-[4-(3,5-difluoro-2-hydroxyphenyl)-10-ethyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluorocyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).