(2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C25H20ClF2NO6 — CID 125428820

About (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

(2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125428820) has the molecular formula C25H20ClF2NO6 and a molecular weight of 503.89 g/mol. Its IUPAC name is (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 125428820
• Molecular Formula: C25H20ClF2NO6
• Molecular Weight: 503.89 g/mol
• Exact Mass: 503.09
• IUPAC Name: (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(F)c(F)c1)C2=O
• InChI: InChI=1S/C25H20ClF2NO6/c1-10-6-15-19(12(8-18(30)29-15)11-4-5-13(27)14(28)7-11)23(31)25(10)24(32)20-16(33-2)9-17(34-3)21(26)22(20)35-25/h4-5,7,9-10,12H,6,8H2,1-3H3,(H,29,30)/t10-,12+,25+/m1/s1
• InChIKey: ZTGPNLBZHDGBSB-JBBSYBRQSA-N
• XLogP: 4.12
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.89
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The IUPAC name of (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125428820) is (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

What is the SMILES notation for (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The canonical SMILES for (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(F)c(F)c1)C2=O.

What is the InChIKey of (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The InChIKey is ZTGPNLBZHDGBSB-JBBSYBRQSA-N. The full InChI is InChI=1S/C25H20ClF2NO6/c1-10-6-15-19(12(8-18(30)29-15)11-4-5-13(27)14(28)7-11)23(31)25(10)24(32)20-16(33-2)9-17(34-3)21(26)22(20)35-25/h4-5,7,9-10,12H,6,8H2,1-3H3,(H,29,30)/t10-,12+,25+/m1/s1.

What are the key properties of (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

(2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 503.89 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125428820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).