4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C24H26FN3O5S — CID 123784825

IUPAC4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCCC(C)C1(OC)COc2cc(F)c(C#CC3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21
InChIInChI=1S/C24H26FN3O5S/c1-5-13(2)24(32-4)12-33-17-11-16(25)14(6-7-23(31)8-9-28(3)22(23)30)10-15(17)18-19(24)34-21(27-18)20(26)29/h10-11,13,31H,5,8-9,12H2,1-4H3,(H2,26,29)
InChIKeyAPXHJBMTVOQFSI-UHFFFAOYSA-N
MW487.55 g/mol
LogP2.27
Rot. Bonds4

About 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 123784825) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID123784825
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCCC(C)C1(OC)COc2cc(F)c(C#CC3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21
InChIInChI=1S/C24H26FN3O5S/c1-5-13(2)24(32-4)12-33-17-11-16(25)14(6-7-23(31)8-9-28(3)22(23)30)10-15(17)18-19(24)34-21(27-18)20(26)29/h10-11,13,31H,5,8-9,12H2,1-4H3,(H2,26,29)
InChIKeyAPXHJBMTVOQFSI-UHFFFAOYSA-N
XLogP2.27
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 123784825) is 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CCC(C)C1(OC)COc2cc(F)c(C#CC3(O)CCN(C)C3=O)cc2-c2nc(C(N)=O)sc21.
What is the InChIKey of 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is APXHJBMTVOQFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-5-13(2)24(32-4)12-33-17-11-16(25)14(6-7-23(31)8-9-28(3)22(23)30)10-15(17)18-19(24)34-21(27-18)20(26)29/h10-11,13,31H,5,8-9,12H2,1-4H3,(H2,26,29).
What are the key properties of 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4-methoxy-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 123784825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).