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

C19H16FN3O4 — CID 70256445

IUPAC4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
SMILESO=C1OC(c2ccc(F)c3ccccc23)=NC1=CN1CCN(C(=O)O)CC1
InChIInChI=1S/C19H16FN3O4/c20-15-6-5-14(12-3-1-2-4-13(12)15)17-21-16(18(24)27-17)11-22-7-9-23(10-8-22)19(25)26/h1-6,11H,7-10H2,(H,25,26)
InChIKeyBJMIBKJONFQYNQ-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.42
Rot. Bonds2

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

4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid (PubChem CID 70256445) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
PubChem CID70256445
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
SMILESO=C1OC(c2ccc(F)c3ccccc23)=NC1=CN1CCN(C(=O)O)CC1
InChIInChI=1S/C19H16FN3O4/c20-15-6-5-14(12-3-1-2-4-13(12)15)17-21-16(18(24)27-17)11-22-7-9-23(10-8-22)19(25)26/h1-6,11H,7-10H2,(H,25,26)
InChIKeyBJMIBKJONFQYNQ-UHFFFAOYSA-N
XLogP2.42
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid (CID 70256445) is 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid is O=C1OC(c2ccc(F)c3ccccc23)=NC1=CN1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
The InChIKey is BJMIBKJONFQYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4/c20-15-6-5-14(12-3-1-2-4-13(12)15)17-21-16(18(24)27-17)11-22-7-9-23(10-8-22)19(25)26/h1-6,11H,7-10H2,(H,25,26).
What are the key properties of 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid?
4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid has a molecular weight of 369.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 70256445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).