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

C15H11FN4O4 — CID 3087680

IUPAC7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCN1COc2c(-n3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C15H11FN4O4/c1-18-7-24-14-11-8(13(21)9(15(22)23)5-20(11)18)4-10(16)12(14)19-3-2-17-6-19/h2-6H,7H2,1H3,(H,22,23)
InChIKeyYPHHQALAFITPGF-UHFFFAOYSA-N
MW330.28 g/mol
LogP0.94
Rot. Bonds2

About 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[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-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 3087680) has the molecular formula C15H11FN4O4 and a molecular weight of 330.28 g/mol. Its IUPAC name is 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[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-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID3087680
Molecular FormulaC15H11FN4O4
Molecular Weight330.28 g/mol
Exact Mass330.08
IUPAC Name7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCN1COc2c(-n3ccnc3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C15H11FN4O4/c1-18-7-24-14-11-8(13(21)9(15(22)23)5-20(11)18)4-10(16)12(14)19-3-2-17-6-19/h2-6H,7H2,1H3,(H,22,23)
InChIKeyYPHHQALAFITPGF-UHFFFAOYSA-N
XLogP0.94
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-1,2-diazatricyclo[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-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 3087680) is 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[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-1,2-diazatricyclo[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-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CN1COc2c(-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-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is YPHHQALAFITPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4/c1-18-7-24-14-11-8(13(21)9(15(22)23)5-20(11)18)4-10(16)12(14)19-3-2-17-6-19/h2-6H,7H2,1H3,(H,22,23).
What are the key properties of 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[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-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 330.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-imidazol-1-yl-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 3087680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).