(E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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 67919516) has the molecular formula C21H20FN3O8 and a molecular weight of 461.40 g/mol. Its IUPAC name is (E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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	67919516
Molecular Formula	C21H20FN3O8
Molecular Weight	461.40 g/mol
Exact Mass	461.12
IUPAC Name	(E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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	CC1COc2c(N3CCN(/C(=C/C(=O)O)C(=O)O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI	InChI=1S/C21H20FN3O8/c1-10-9-33-19-16-11(18(28)12(20(29)30)8-25(10)16)6-13(22)17(19)24-4-2-23(3-5-24)14(21(31)32)7-15(26)27/h6-8,10H,2-5,9H2,1H3,(H,26,27)(H,29,30)(H,31,32)/b14-7+
InChIKey	HIEWDOSPLDLBIW-VGOFMYFVSA-N
XLogP	0.97
TPSA	149.61 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	0.97
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-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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 67919516) is (E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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 CC1COc2c(N3CCN(/C(=C/C(=O)O)C(=O)O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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 HIEWDOSPLDLBIW-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H20FN3O8/c1-10-9-33-19-16-11(18(28)12(20(29)30)8-25(10)16)6-13(22)17(19)24-4-2-23(3-5-24)14(21(31)32)7-15(26)27/h6-8,10H,2-5,9H2,1H3,(H,26,27)(H,29,30)(H,31,32)/b14-7+.

What are the key properties of (E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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-carboxy-7-fluoro-2-methyl-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 461.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(11-carboxy-7-fluoro-2-methyl-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 67919516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).