1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid

C15H17FN4O4 — CID 170455347

IUPAC1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid
SMILESCCN1C=C(C(=O)O)OC(=O)c2cc(F)c(N3CCNCC3)nc21
InChIInChI=1S/C15H17FN4O4/c1-2-19-8-11(14(21)22)24-15(23)9-7-10(16)13(18-12(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,21,22)
InChIKeyOFCRFHGNDCZSAQ-UHFFFAOYSA-N
MW336.32 g/mol
LogP0.55
Rot. Bonds3

About 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid

1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid (PubChem CID 170455347) has the molecular formula C15H17FN4O4 and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid
PubChem CID170455347
Molecular FormulaC15H17FN4O4
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid
SMILESCCN1C=C(C(=O)O)OC(=O)c2cc(F)c(N3CCNCC3)nc21
InChIInChI=1S/C15H17FN4O4/c1-2-19-8-11(14(21)22)24-15(23)9-7-10(16)13(18-12(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,21,22)
InChIKeyOFCRFHGNDCZSAQ-UHFFFAOYSA-N
XLogP0.55
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid (CID 170455347) is 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid is CCN1C=C(C(=O)O)OC(=O)c2cc(F)c(N3CCNCC3)nc21.
What is the InChIKey of 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid?
The InChIKey is OFCRFHGNDCZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4/c1-2-19-8-11(14(21)22)24-15(23)9-7-10(16)13(18-12(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,21,22).
What are the key properties of 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid?
1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid has a molecular weight of 336.32 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-fluoro-5-oxo-8-piperazin-1-ylpyrido[2,3-e][1,4]oxazepine-3-carboxylic acid is sourced from PubChem (CID 170455347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).