4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid

C13H16FN3O3 — CID 22557258

IUPAC4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(F)cc3c2OCCN3)CC1
InChIInChI=1S/C13H16FN3O3/c14-9-7-10-12(20-6-1-15-10)11(8-9)16-2-4-17(5-3-16)13(18)19/h7-8,15H,1-6H2,(H,18,19)
InChIKeyRSCMLVQKSXBDPI-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.43
Rot. Bonds1

About 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid

4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid (PubChem CID 22557258) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid
PubChem CID22557258
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(F)cc3c2OCCN3)CC1
InChIInChI=1S/C13H16FN3O3/c14-9-7-10-12(20-6-1-15-10)11(8-9)16-2-4-17(5-3-16)13(18)19/h7-8,15H,1-6H2,(H,18,19)
InChIKeyRSCMLVQKSXBDPI-UHFFFAOYSA-N
XLogP1.43
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid (CID 22557258) is 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(F)cc3c2OCCN3)CC1.
What is the InChIKey of 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid?
The InChIKey is RSCMLVQKSXBDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c14-9-7-10-12(20-6-1-15-10)11(8-9)16-2-4-17(5-3-16)13(18)19/h7-8,15H,1-6H2,(H,18,19).
What are the key properties of 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid?
4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 22557258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).