4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol

C23H25BFNO5S — CID 135775479

IUPAC4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H25BFNO5S/c1-2-16-14-32(29,30)22-13-24(28)31-21(23(16)22)9-7-17(19-5-3-4-10-26-19)11-15-6-8-20(27)18(25)12-15/h3-6,8,10-12,21-22,27-28H,2,7,9,13-14H2,1H3/b17-11-/t21-,22+/m1/s1
InChIKeyQOLBDOZTFPUPJC-IYSVRMAJSA-N
MW457.33 g/mol
LogP3.63
Rot. Bonds6

About 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol

4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol (PubChem CID 135775479) has the molecular formula C23H25BFNO5S and a molecular weight of 457.33 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
PubChem CID135775479
Molecular FormulaC23H25BFNO5S
Molecular Weight457.33 g/mol
Exact Mass457.15
IUPAC Name4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H25BFNO5S/c1-2-16-14-32(29,30)22-13-24(28)31-21(23(16)22)9-7-17(19-5-3-4-10-26-19)11-15-6-8-20(27)18(25)12-15/h3-6,8,10-12,21-22,27-28H,2,7,9,13-14H2,1H3/b17-11-/t21-,22+/m1/s1
InChIKeyQOLBDOZTFPUPJC-IYSVRMAJSA-N
XLogP3.63
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
CID 23804867
4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135757571
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
CID 135757563
4-[(Z)-4-[(4R,6aR)-3-ethyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]phenol
CID 135846769
(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
[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
CID 23775783
(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
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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
The IUPAC name of 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol (CID 135775479) is 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol is CCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
The InChIKey is QOLBDOZTFPUPJC-IYSVRMAJSA-N. The full InChI is InChI=1S/C23H25BFNO5S/c1-2-16-14-32(29,30)22-13-24(28)31-21(23(16)22)9-7-17(19-5-3-4-10-26-19)11-15-6-8-20(27)18(25)12-15/h3-6,8,10-12,21-22,27-28H,2,7,9,13-14H2,1H3/b17-11-/t21-,22+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol?
4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol has a molecular weight of 457.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol is sourced from PubChem (CID 135775479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).