ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate

C24H21F2N3O4 — CID 163398853

IUPACethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CC(CNC(=O)c2nccc3ccccc23)=NO1
InChIInChI=1S/C24H21F2N3O4/c1-2-32-23(31)24(12-16-7-8-17(25)11-20(16)26)13-18(29-33-24)14-28-22(30)21-19-6-4-3-5-15(19)9-10-27-21/h3-11H,2,12-14H2,1H3,(H,28,30)
InChIKeyRWNKOTBTBVBHTC-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.56
Rot. Bonds7

About ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate

ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398853) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398853
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Nameethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CC(CNC(=O)c2nccc3ccccc23)=NO1
InChIInChI=1S/C24H21F2N3O4/c1-2-32-23(31)24(12-16-7-8-17(25)11-20(16)26)13-18(29-33-24)14-28-22(30)21-19-6-4-3-5-15(19)9-10-27-21/h3-11H,2,12-14H2,1H3,(H,28,30)
InChIKeyRWNKOTBTBVBHTC-UHFFFAOYSA-N
XLogP3.56
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate 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 ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398853) is ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CC(CNC(=O)c2nccc3ccccc23)=NO1.
What is the InChIKey of ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is RWNKOTBTBVBHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c1-2-32-23(31)24(12-16-7-8-17(25)11-20(16)26)13-18(29-33-24)14-28-22(30)21-19-6-4-3-5-15(19)9-10-27-21/h3-11H,2,12-14H2,1H3,(H,28,30).
What are the key properties of ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate?
ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-difluorophenyl)methyl]-3-[(isoquinoline-1-carbonylamino)methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).