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

C30H32BFN2O7 — CID 135846796

IUPACmethyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C30H32BFN2O7/c1-3-6-19-15-20-27(29(37)34(28(20)36)30(38)40-2)21-16-31(39)41-25(26(19)21)11-9-18(23-7-4-5-12-33-23)13-17-8-10-24(35)22(32)14-17/h4-5,7-8,10,12-14,20-21,25,27,35,39H,3,6,9,11,15-16H2,1-2H3/b18-13-/t20-,21+,25-,27-/m1/s1
InChIKeyRLCHWCPVHXPYBZ-JDEAEAJLSA-N
MW562.40 g/mol
LogP4.61
Rot. Bonds7

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

methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate (PubChem CID 135846796) has the molecular formula C30H32BFN2O7 and a molecular weight of 562.40 g/mol. Its IUPAC name is methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
PubChem CID135846796
Molecular FormulaC30H32BFN2O7
Molecular Weight562.40 g/mol
Exact Mass562.23
IUPAC Namemethyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C30H32BFN2O7/c1-3-6-19-15-20-27(29(37)34(28(20)36)30(38)40-2)21-16-31(39)41-25(26(19)21)11-9-18(23-7-4-5-12-33-23)13-17-8-10-24(35)22(32)14-17/h4-5,7-8,10,12-14,20-21,25,27,35,39H,3,6,9,11,15-16H2,1-2H3/b18-13-/t20-,21+,25-,27-/m1/s1
InChIKeyRLCHWCPVHXPYBZ-JDEAEAJLSA-N
XLogP4.61
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 135775535
methyl (4R,6aR,9aS,9bR)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23890109
methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135598526
(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569283
(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135754781
(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
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-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 135757595
(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135754760
(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135757594
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135555758
6-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135598426
methyl (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 135707555

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The IUPAC name of methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate (CID 135846796) is methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate.
What is the SMILES notation for methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The canonical SMILES for methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
The InChIKey is RLCHWCPVHXPYBZ-JDEAEAJLSA-N. The full InChI is InChI=1S/C30H32BFN2O7/c1-3-6-19-15-20-27(29(37)34(28(20)36)30(38)40-2)21-16-31(39)41-25(26(19)21)11-9-18(23-7-4-5-12-33-23)13-17-8-10-24(35)22(32)14-17/h4-5,7-8,10,12-14,20-21,25,27,35,39H,3,6,9,11,15-16H2,1-2H3/b18-13-/t20-,21+,25-,27-/m1/s1.
What are the key properties of methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate?
methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate has a molecular weight of 562.40 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate is sourced from PubChem (CID 135846796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).