(4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

C36H37FN2O5S2 — CID 137465584

About (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

(4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 137465584) has the molecular formula C36H37FN2O5S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• PubChem CID: 137465584
• Molecular Formula: C36H37FN2O5S2
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.21
• IUPAC Name: (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• SMILES: CCc1ccc(C2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)CC(c2ccccc2F)N3S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C36H37FN2O5S2/c1-4-26-13-15-27(16-14-26)33-21-34-31(23-38(33)45(41,42)28-17-9-24(2)10-18-28)36(40)22-35(30-7-5-6-8-32(30)37)39(34)46(43,44)29-19-11-25(3)12-20-29/h5-20,31,33-35H,4,21-23H2,1-3H3/t31-,33?,34+,35?/m1/s1
• InChIKey: ZGEINQAZVKELGY-XTLNHBQGSA-N
• XLogP: 6.53
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The IUPAC name of (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 137465584) is (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

What is the SMILES notation for (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The canonical SMILES for (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is CCc1ccc(C2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)CC(c2ccccc2F)N3S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The InChIKey is ZGEINQAZVKELGY-XTLNHBQGSA-N. The full InChI is InChI=1S/C36H37FN2O5S2/c1-4-26-13-15-27(16-14-26)33-21-34-31(23-38(33)45(41,42)28-17-9-24(2)10-18-28)36(40)22-35(30-7-5-6-8-32(30)37)39(34)46(43,44)29-19-11-25(3)12-20-29/h5-20,31,33-35H,4,21-23H2,1-3H3/t31-,33?,34+,35?/m1/s1.

What are the key properties of (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

(4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 660.83 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 137465584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).