9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol

C42H33BrF2N6O6S2 — CID 158224919

IUPAC9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol
SMILESC#CC(C)(O)c1ccccn1.CC(O)(C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2)c1ccccn1.NC(=O)c1nc2c(s1)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C21H16FN3O3S.C12H8BrFN2O2S.C9H9NO/c1-21(27,17-4-2-3-8-24-17)7-5-12-10-13-15(11-14(12)22)28-9-6-16-18(13)25-20(29-16)19(23)26;13-6-3-5-8(4-7(6)14)18-2-1-9-10(5)16-12(19-9)11(15)17;1-3-9(2,11)8-6-4-5-7-10-8/h2-4,8,10-11,27H,6,9H2,1H3,(H2,23,26);3-4H,1-2H2,(H2,15,17);1,4-7,11H,2H3
InChIKeyGDRHVEODFKBMFK-UHFFFAOYSA-N
MW899.80 g/mol
LogP6.30
Rot. Bonds4

About 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol

9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol (PubChem CID 158224919) has the molecular formula C42H33BrF2N6O6S2 and a molecular weight of 899.80 g/mol. Its IUPAC name is 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol
PubChem CID158224919
Molecular FormulaC42H33BrF2N6O6S2
Molecular Weight899.80 g/mol
Exact Mass898.11
IUPAC Name9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol
SMILESC#CC(C)(O)c1ccccn1.CC(O)(C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2)c1ccccn1.NC(=O)c1nc2c(s1)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C21H16FN3O3S.C12H8BrFN2O2S.C9H9NO/c1-21(27,17-4-2-3-8-24-17)7-5-12-10-13-15(11-14(12)22)28-9-6-16-18(13)25-20(29-16)19(23)26;13-6-3-5-8(4-7(6)14)18-2-1-9-10(5)16-12(19-9)11(15)17;1-3-9(2,11)8-6-4-5-7-10-8/h2-4,8,10-11,27H,6,9H2,1H3,(H2,23,26);3-4H,1-2H2,(H2,15,17);1,4-7,11H,2H3
InChIKeyGDRHVEODFKBMFK-UHFFFAOYSA-N
XLogP6.30
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.80
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol?
The IUPAC name of 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol (CID 158224919) is 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol.
What is the SMILES notation for 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol?
The canonical SMILES for 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol is C#CC(C)(O)c1ccccn1.CC(O)(C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2)c1ccccn1.NC(=O)c1nc2c(s1)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol?
The InChIKey is GDRHVEODFKBMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S.C12H8BrFN2O2S.C9H9NO/c1-21(27,17-4-2-3-8-24-17)7-5-12-10-13-15(11-14(12)22)28-9-6-16-18(13)25-20(29-16)19(23)26;13-6-3-5-8(4-7(6)14)18-2-1-9-10(5)16-12(19-9)11(15)17;1-3-9(2,11)8-6-4-5-7-10-8/h2-4,8,10-11,27H,6,9H2,1H3,(H2,23,26);3-4H,1-2H2,(H2,15,17);1,4-7,11H,2H3.
What are the key properties of 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol?
9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol has a molecular weight of 899.80 g/mol, XLogP of 6.30, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;8-fluoro-9-(3-hydroxy-3-pyridin-2-ylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide;2-pyridin-2-ylbut-3-yn-2-ol is sourced from PubChem (CID 158224919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).