3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H51FN10O5 — CID 170330561

About 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170330561) has the molecular formula C42H51FN10O5 and a molecular weight of 794.93 g/mol. Its IUPAC name is 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170330561
• Molecular Formula: C42H51FN10O5
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.40
• IUPAC Name: 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@H]2CN1C(=O)N1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1(C)C
• InChI: InChI=1S/C42H51FN10O5/c1-25-20-51-29(19-44-38-35(51)18-33(46-47-38)30-5-4-6-32(43)37(30)55)23-50(25)41(58)53-16-15-48(24-42(53,2)3)21-26-11-13-49(14-12-26)28-8-7-27-22-52(40(57)31(27)17-28)34-9-10-36(54)45-39(34)56/h4-8,17-18,25-26,29,34,55H,9-16,19-24H2,1-3H3,(H,44,47)(H,45,54,56)/t25-,29-,34?/m0/s1
• InChIKey: XDSBJQJVWKVYBS-PRVGBKOMSA-N
• XLogP: 3.49
• TPSA: 157.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	3.49
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 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170330561) is 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H]1CN2c3cc(-c4cccc(F)c4O)nnc3NC[C@H]2CN1C(=O)N1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)CC1(C)C.

What is the InChIKey of 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XDSBJQJVWKVYBS-PRVGBKOMSA-N. The full InChI is InChI=1S/C42H51FN10O5/c1-25-20-51-29(19-44-38-35(51)18-33(46-47-38)30-5-4-6-32(43)37(30)55)23-50(25)41(58)53-16-15-48(24-42(53,2)3)21-26-11-13-49(14-12-26)28-8-7-27-22-52(40(57)31(27)17-28)34-9-10-36(54)45-39(34)56/h4-8,17-18,25-26,29,34,55H,9-16,19-24H2,1-3H3,(H,44,47)(H,45,54,56)/t25-,29-,34?/m0/s1.

What are the key properties of 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 794.93 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[(10S,13S)-4-(3-fluoro-2-hydroxyphenyl)-13-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170330561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).