6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C48H49F2N5O5 — CID 170705606

About 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 170705606) has the molecular formula C48H49F2N5O5 and a molecular weight of 813.95 g/mol. Its IUPAC name is 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 170705606
• Molecular Formula: C48H49F2N5O5
• Molecular Weight: 813.95 g/mol
• Exact Mass: 813.37
• IUPAC Name: 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C(F)F)cc8)CCCc8cc(C(=O)O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H49F2N5O5/c49-45(50)33-6-4-31(5-7-33)39-3-1-2-34-26-35(48(59)60)10-14-40(34)44(39)32-8-11-37(12-9-32)53-20-18-30(19-21-53)28-52-22-24-54(25-23-52)38-13-15-41-36(27-38)29-55(47(41)58)42-16-17-43(56)51-46(42)57/h4-15,26-27,30,42,45H,1-3,16-25,28-29H2,(H,59,60)(H,51,56,57)/t42-/m0/s1
• InChIKey: XSBFKOWASGCUQQ-WBCKFURZSA-N
• XLogP: 7.42
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.95
LogP ≤ 5	7.42
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 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 170705606) is 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc(C7=C(c8ccc(C(F)F)cc8)CCCc8cc(C(=O)O)ccc87)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is XSBFKOWASGCUQQ-WBCKFURZSA-N. The full InChI is InChI=1S/C48H49F2N5O5/c49-45(50)33-6-4-31(5-7-33)39-3-1-2-34-26-35(48(59)60)10-14-40(34)44(39)32-8-11-37(12-9-32)53-20-18-30(19-21-53)28-52-22-24-54(25-23-52)38-13-15-41-36(27-38)29-55(47(41)58)42-16-17-43(56)51-46(42)57/h4-15,26-27,30,42,45H,1-3,16-25,28-29H2,(H,59,60)(H,51,56,57)/t42-/m0/s1.

What are the key properties of 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 813.95 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(difluoromethyl)phenyl]-5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 170705606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).