(4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C38H40BFN2O6 — CID 135555780

IUPAC(4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESO=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1C1CCCCC1
InChIInChI=1S/C38H40BFN2O6/c40-31-20-24(14-16-33(31)43)19-25(32-13-7-8-18-41-32)15-17-34-35-26(23-47-28-11-5-2-6-12-28)21-29-36(30(35)22-39(46)48-34)38(45)42(37(29)44)27-9-3-1-4-10-27/h2,5-8,11-14,16,18-20,27,29-30,34,36,43,46H,1,3-4,9-10,15,17,21-23H2/b25-19-/t29-,30+,34-,36-/m1/s1
InChIKeyOMTKEYBWXJTGBE-FZFTUURHSA-N
MW650.56 g/mol
LogP6.46
Rot. Bonds9

About (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135555780) has the molecular formula C38H40BFN2O6 and a molecular weight of 650.56 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID135555780
Molecular FormulaC38H40BFN2O6
Molecular Weight650.56 g/mol
Exact Mass650.30
IUPAC Name(4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESO=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1C1CCCCC1
InChIInChI=1S/C38H40BFN2O6/c40-31-20-24(14-16-33(31)43)19-25(32-13-7-8-18-41-32)15-17-34-35-26(23-47-28-11-5-2-6-12-28)21-29-36(30(35)22-39(46)48-34)38(45)42(37(29)44)27-9-3-1-4-10-27/h2,5-8,11-14,16,18-20,27,29-30,34,36,43,46H,1,3-4,9-10,15,17,21-23H2/b25-19-/t29-,30+,34-,36-/m1/s1
InChIKeyOMTKEYBWXJTGBE-FZFTUURHSA-N
XLogP6.46
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
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'}

Analyze (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135555780) is (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-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-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]32)C(=O)N1C1CCCCC1.
What is the InChIKey of (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is OMTKEYBWXJTGBE-FZFTUURHSA-N. The full InChI is InChI=1S/C38H40BFN2O6/c40-31-20-24(14-16-33(31)43)19-25(32-13-7-8-18-41-32)15-17-34-35-26(23-47-28-11-5-2-6-12-28)21-29-36(30(35)22-39(46)48-34)38(45)42(37(29)44)27-9-3-1-4-10-27/h2,5-8,11-14,16,18-20,27,29-30,34,36,43,46H,1,3-4,9-10,15,17,21-23H2/b25-19-/t29-,30+,34-,36-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 650.56 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-8-cyclohexyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135555780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).