7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C16H12FN3O4 — CID 13400664

IUPAC7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1COc2c(-n3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C16H12FN3O4/c1-8-6-24-15-12-9(14(21)10(16(22)23)5-20(8)12)4-11(17)13(15)19-3-2-18-7-19/h2-5,7-8H,6H2,1H3,(H,22,23)
InChIKeyIMRKOYFLCYKQIK-UHFFFAOYSA-N
MW329.29 g/mol
LogP1.98
Rot. Bonds2

About 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 13400664) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID13400664
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCC1COc2c(-n3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C16H12FN3O4/c1-8-6-24-15-12-9(14(21)10(16(22)23)5-20(8)12)4-11(17)13(15)19-3-2-18-7-19/h2-5,7-8H,6H2,1H3,(H,22,23)
InChIKeyIMRKOYFLCYKQIK-UHFFFAOYSA-N
XLogP1.98
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 13400664) is 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1COc2c(-n3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is IMRKOYFLCYKQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-8-6-24-15-12-9(14(21)10(16(22)23)5-20(8)12)4-11(17)13(15)19-3-2-18-7-19/h2-5,7-8H,6H2,1H3,(H,22,23).
What are the key properties of 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 329.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 13400664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).