3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C48H53F3N6O5 — CID 170728094

About 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 170728094) has the molecular formula C48H53F3N6O5 and a molecular weight of 850.98 g/mol. Its IUPAC name is 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 170728094
• Molecular Formula: C48H53F3N6O5
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.40
• IUPAC Name: 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(C2Cc3c(ccc4c3OCC43CCN(CC4COC5(CCN(c6ccc([C@@H]7c8ccc9c(c8CCN7CC(F)(F)F)C=NCC9)nc6)CC5)C4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C48H53F3N6O5/c49-48(50,51)27-57-16-10-32-33(3-1-30-9-15-52-24-38(30)32)42(57)40-7-2-31(23-53-40)56-19-13-47(14-20-56)22-29(26-62-47)25-55-17-11-46(12-18-55)28-61-44-37-21-36(35-5-8-41(58)54-45(35)60)43(59)34(37)4-6-39(44)46/h1-4,6-7,23-24,29,35-36,42H,5,8-22,25-28H2,(H,54,58,60)/t29?,35?,36?,42-/m0/s1
• InChIKey: PFTHMZWORCWHIB-FEKRMRBMSA-N
• XLogP: 5.78
• TPSA: 116.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 170728094) is 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CCC(C2Cc3c(ccc4c3OCC43CCN(CC4COC5(CCN(c6ccc([C@@H]7c8ccc9c(c8CCN7CC(F)(F)F)C=NCC9)nc6)CC5)C4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is PFTHMZWORCWHIB-FEKRMRBMSA-N. The full InChI is InChI=1S/C48H53F3N6O5/c49-48(50,51)27-57-16-10-32-33(3-1-30-9-15-52-24-38(30)32)42(57)40-7-2-31(23-53-40)56-19-13-47(14-20-56)22-29(26-62-47)25-55-17-11-46(12-18-55)28-61-44-37-21-36(35-5-8-41(58)54-45(35)60)43(59)34(37)4-6-39(44)46/h1-4,6-7,23-24,29,35-36,42H,5,8-22,25-28H2,(H,54,58,60)/t29?,35?,36?,42-/m0/s1.

What are the key properties of 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 850.98 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-1'-[[8-[6-[(7S)-8-(2,2,2-trifluoroethyl)-4,7,9,10-tetrahydro-3H-2,8-phenanthrolin-7-yl]-3-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]spiro[7,8-dihydro-2H-cyclopenta[g][1]benzofuran-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).