4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid

C17H14FN3O5 — CID 70257175

IUPAC4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
SMILESO=C1OC(c2ccc(F)c3occc23)=NC1=CN1CCN(C(=O)O)CC1
InChIInChI=1S/C17H14FN3O5/c18-12-2-1-11(10-3-8-25-14(10)12)15-19-13(16(22)26-15)9-20-4-6-21(7-5-20)17(23)24/h1-3,8-9H,4-7H2,(H,23,24)
InChIKeyRFLKJBURLBGZEI-UHFFFAOYSA-N
MW359.31 g/mol
LogP2.01
Rot. Bonds2

About 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid

4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid (PubChem CID 70257175) has the molecular formula C17H14FN3O5 and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
PubChem CID70257175
Molecular FormulaC17H14FN3O5
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
SMILESO=C1OC(c2ccc(F)c3occc23)=NC1=CN1CCN(C(=O)O)CC1
InChIInChI=1S/C17H14FN3O5/c18-12-2-1-11(10-3-8-25-14(10)12)15-19-13(16(22)26-15)9-20-4-6-21(7-5-20)17(23)24/h1-3,8-9H,4-7H2,(H,23,24)
InChIKeyRFLKJBURLBGZEI-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
CID 70256445
4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157634
4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157831
4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
CID 22629509
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54070928
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 70156501
N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54487272
(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 22629529
N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 22629476
4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70156111
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
CID 22629324

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid (CID 70257175) is 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid is O=C1OC(c2ccc(F)c3occc23)=NC1=CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
The InChIKey is RFLKJBURLBGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5/c18-12-2-1-11(10-3-8-25-14(10)12)15-19-13(16(22)26-15)9-20-4-6-21(7-5-20)17(23)24/h1-3,8-9H,4-7H2,(H,23,24).
What are the key properties of 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid has a molecular weight of 359.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70257175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).