ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate

C28H31FN2O4 — CID 10162716

About ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate

ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate (PubChem CID 10162716) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
• PubChem CID: 10162716
• Molecular Formula: C28H31FN2O4
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.23
• IUPAC Name: ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
• SMILES: CCOC(=O)N1CCC2C(CC3C(=O)OC(C)C3C2/C=C/c2ccc(-c3ccccc3F)cn2)C1
• InChI: InChI=1S/C28H31FN2O4/c1-3-34-28(33)31-13-12-21-19(16-31)14-24-26(17(2)35-27(24)32)23(21)11-10-20-9-8-18(15-30-20)22-6-4-5-7-25(22)29/h4-11,15,17,19,21,23-24,26H,3,12-14,16H2,1-2H3/b11-10+
• InChIKey: MDBHFPDDMLNQOY-ZHACJKMWSA-N
• XLogP: 5.19
• TPSA: 68.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?

The IUPAC name of ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate (CID 10162716) is ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate.

What is the SMILES notation for ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?

The canonical SMILES for ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate is CCOC(=O)N1CCC2C(CC3C(=O)OC(C)C3C2/C=C/c2ccc(-c3ccccc3F)cn2)C1.

What is the InChIKey of ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?

The InChIKey is MDBHFPDDMLNQOY-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-3-34-28(33)31-13-12-21-19(16-31)14-24-26(17(2)35-27(24)32)23(21)11-10-20-9-8-18(15-30-20)22-6-4-5-7-25(22)29/h4-11,15,17,19,21,23-24,26H,3,12-14,16H2,1-2H3/b11-10+.

What are the key properties of ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate?

ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R)-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 10162716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).