(E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid

About (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid

(E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid (PubChem CID 67919814) has the molecular formula C22H22FN3O8 and a molecular weight of 475.43 g/mol. Its IUPAC name is (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid.

Molecular Properties

Compound Name	(E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid
PubChem CID	67919814
Molecular Formula	C22H22FN3O8
Molecular Weight	475.43 g/mol
Exact Mass	475.14
IUPAC Name	(E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid
SMILES	CC(C(=O)O)c1cn2c3c(c(N4CCN(/C(=C/C(=O)O)C(=O)O)CC4)c(F)cc3c1=O)OCC2
InChI	InChI=1S/C22H22FN3O8/c1-11(21(30)31)13-10-26-6-7-34-20-17(26)12(19(13)29)8-14(23)18(20)25-4-2-24(3-5-25)15(22(32)33)9-16(27)28/h8-11H,2-7H2,1H3,(H,27,28)(H,30,31)(H,32,33)/b15-9+
InChIKey	QLBQZJXMKUIBSQ-OQLLNIDSSA-N
XLogP	0.90
TPSA	149.61 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid?

The IUPAC name of (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid (CID 67919814) is (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid.

What is the SMILES notation for (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid?

The canonical SMILES for (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid is CC(C(=O)O)c1cn2c3c(c(N4CCN(/C(=C/C(=O)O)C(=O)O)CC4)c(F)cc3c1=O)OCC2.

What is the InChIKey of (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid?

The InChIKey is QLBQZJXMKUIBSQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H22FN3O8/c1-11(21(30)31)13-10-26-6-7-34-20-17(26)12(19(13)29)8-14(23)18(20)25-4-2-24(3-5-25)15(22(32)33)9-16(27)28/h8-11H,2-7H2,1H3,(H,27,28)(H,30,31)(H,32,33)/b15-9+.

What are the key properties of (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid?

(E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid has a molecular weight of 475.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-[11-(1-carboxyethyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-6-yl]piperazin-1-yl]but-2-enedioic acid is sourced from PubChem (CID 67919814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).