(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C31H38FN3O3 — CID 42619208

About (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 42619208) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

• Compound Name: (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
• PubChem CID: 42619208
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
• SMILES: CCN1CCN(C(=O)[C@@]23CC(C)C(C)C(/C=C/c4ccc(-c5cccc(F)c5)cn4)C2C(C)OC3=O)CC1
• InChI: InChI=1S/C31H38FN3O3/c1-5-34-13-15-35(16-14-34)29(36)31-18-20(2)21(3)27(28(31)22(4)38-30(31)37)12-11-26-10-9-24(19-33-26)23-7-6-8-25(32)17-23/h6-12,17,19-22,27-28H,5,13-16,18H2,1-4H3/b12-11+/t20?,21?,22?,27?,28?,31-/m1/s1
• InChIKey: XDIYRJDCWKKXHK-UFYJPYJESA-N
• XLogP: 4.91
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?

The IUPAC name of (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 42619208) is (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

What is the SMILES notation for (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?

The canonical SMILES for (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is CCN1CCN(C(=O)[C@@]23CC(C)C(C)C(/C=C/c4ccc(-c5cccc(F)c5)cn4)C2C(C)OC3=O)CC1.

What is the InChIKey of (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?

The InChIKey is XDIYRJDCWKKXHK-UFYJPYJESA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-5-34-13-15-35(16-14-34)29(36)31-18-20(2)21(3)27(28(31)22(4)38-30(31)37)12-11-26-10-9-24(19-33-26)23-7-6-8-25(32)17-23/h6-12,17,19-22,27-28H,5,13-16,18H2,1-4H3/b12-11+/t20?,21?,22?,27?,28?,31-/m1/s1.

What are the key properties of (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?

(7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 519.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7aR)-7a-(4-ethylpiperazine-1-carbonyl)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 42619208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).