(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C37H45FN2O4 — CID 23805758

IUPAC(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C37H45FN2O4/c1-4-24(18-26-10-12-32(41)31(38)19-26)11-13-33-34-28(23(2)3)20-29-35(30(34)22-44-33)37(43)40(36(29)42)27-14-16-39(17-15-27)21-25-8-6-5-7-9-25/h5-10,12,18-19,23,27,29-30,33,35,41H,4,11,13-17,20-22H2,1-3H3/b24-18+/t29-,30+,33-,35-/m1/s1
InChIKeySAYLAGVSNLUDRI-RUJQGXHOSA-N
MW600.78 g/mol
LogP6.74
Rot. Bonds9

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805758) has the molecular formula C37H45FN2O4 and a molecular weight of 600.78 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23805758
Molecular FormulaC37H45FN2O4
Molecular Weight600.78 g/mol
Exact Mass600.34
IUPAC Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C37H45FN2O4/c1-4-24(18-26-10-12-32(41)31(38)19-26)11-13-33-34-28(23(2)3)20-29-35(30(34)22-44-33)37(43)40(36(29)42)27-14-16-39(17-15-27)21-25-8-6-5-7-9-25/h5-10,12,18-19,23,27,29-30,33,35,41H,4,11,13-17,20-22H2,1-3H3/b24-18+/t29-,30+,33-,35-/m1/s1
InChIKeySAYLAGVSNLUDRI-RUJQGXHOSA-N
XLogP6.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805758) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is SAYLAGVSNLUDRI-RUJQGXHOSA-N. The full InChI is InChI=1S/C37H45FN2O4/c1-4-24(18-26-10-12-32(41)31(38)19-26)11-13-33-34-28(23(2)3)20-29-35(30(34)22-44-33)37(43)40(36(29)42)27-14-16-39(17-15-27)21-25-8-6-5-7-9-25/h5-10,12,18-19,23,27,29-30,33,35,41H,4,11,13-17,20-22H2,1-3H3/b24-18+/t29-,30+,33-,35-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 600.78 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).