(3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H50FN7O3 — CID 170705581

About (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170705581) has the molecular formula C49H50FN7O3 and a molecular weight of 803.98 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170705581
• Molecular Formula: C49H50FN7O3
• Molecular Weight: 803.98 g/mol
• Exact Mass: 803.40
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8cccc9c8CC9)CCCc8c7ccc7n[nH]c(F)c87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H50FN7O3/c50-47-46-40-6-2-5-39(38-4-1-3-31-9-13-36(31)38)45(41(40)15-16-42(46)52-53-47)32-7-10-34(11-8-32)55-21-19-30(20-22-55)28-54-23-25-56(26-24-54)35-12-14-37-33(27-35)29-57(49(37)60)43-17-18-44(58)51-48(43)59/h1,3-4,7-8,10-12,14-16,27,30,43H,2,5-6,9,13,17-26,28-29H2,(H,52,53)(H,51,58,59)/t43-/m0/s1
• InChIKey: WNGLKFPBPYICQQ-QLKFWGTOSA-N
• XLogP: 6.90
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.98
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170705581) is (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8cccc9c8CC9)CCCc8c7ccc7n[nH]c(F)c87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WNGLKFPBPYICQQ-QLKFWGTOSA-N. The full InChI is InChI=1S/C49H50FN7O3/c50-47-46-40-6-2-5-39(38-4-1-3-31-9-13-36(31)38)45(41(40)15-16-42(46)52-53-47)32-7-10-34(11-8-32)55-21-19-30(20-22-55)28-54-23-25-56(26-24-54)35-12-14-37-33(27-35)29-57(49(37)60)43-17-18-44(58)51-48(43)59/h1,3-4,7-8,10-12,14-16,27,30,43H,2,5-6,9,13,17-26,28-29H2,(H,52,53)(H,51,58,59)/t43-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 803.98 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[4-[7-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-fluoro-2,8,9,10-tetrahydrocyclohepta[e]indazol-6-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170705581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).