(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C35H42BFN2O6 — CID 23946055

IUPAC(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C35H42BFN2O6/c1-2-22(16-24-8-10-30(41)29(37)17-24)9-11-31-32-25(21-40)18-27-33(28(32)19-36(44)45-31)35(43)39(34(27)42)26-12-14-38(15-13-26)20-23-6-4-3-5-7-23/h3-8,10,16-17,26-28,31,33,40-41,44H,2,9,11-15,18-21H2,1H3/b22-16+/t27-,28+,31-,33-/m1/s1
InChIKeyAZCVXMJINJSLPC-JHCCUBNNSA-N
MW616.54 g/mol
LogP4.56
Rot. Bonds9

About (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 23946055) has the molecular formula C35H42BFN2O6 and a molecular weight of 616.54 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID23946055
Molecular FormulaC35H42BFN2O6
Molecular Weight616.54 g/mol
Exact Mass616.31
IUPAC Name(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12
InChIInChI=1S/C35H42BFN2O6/c1-2-22(16-24-8-10-30(41)29(37)17-24)9-11-31-32-25(21-40)18-27-33(28(32)19-36(44)45-31)35(43)39(34(27)42)26-12-14-38(15-13-26)20-23-6-4-3-5-7-23/h3-8,10,16-17,26-28,31,33,40-41,44H,2,9,11-15,18-21H2,1H3/b22-16+/t27-,28+,31-,33-/m1/s1
InChIKeyAZCVXMJINJSLPC-JHCCUBNNSA-N
XLogP4.56
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.54
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23889935
(4R,6aR,9aS,9bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746917
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-ethyl-2-hydroxy-4-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23834023
(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
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-ethyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833896
(4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(methoxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23974110
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918007
(4R,6aR,12aS,12bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23746725
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23804986
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917969
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23945878
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862720

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 23946055) is (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(CO)C[C@H]1C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]12.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is AZCVXMJINJSLPC-JHCCUBNNSA-N. The full InChI is InChI=1S/C35H42BFN2O6/c1-2-22(16-24-8-10-30(41)29(37)17-24)9-11-31-32-25(21-40)18-27-33(28(32)19-36(44)45-31)35(43)39(34(27)42)26-12-14-38(15-13-26)20-23-6-4-3-5-7-23/h3-8,10,16-17,26-28,31,33,40-41,44H,2,9,11-15,18-21H2,1H3/b22-16+/t27-,28+,31-,33-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 616.54 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-(hydroxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 23946055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).