6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

C13H9F2NO4 — CID 70464890

IUPAC6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(C(F)F)ccc3c1=O)OCC2
InChIInChI=1S/C13H9F2NO4/c14-12(15)7-2-1-6-9-11(7)20-4-3-16(9)5-8(10(6)17)13(18)19/h1-2,5,12H,3-4H2,(H,18,19)
InChIKeyBBUYGCZYMGWKLW-UHFFFAOYSA-N
MW281.21 g/mol
LogP2.03
Rot. Bonds2

About 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (PubChem CID 70464890) has the molecular formula C13H9F2NO4 and a molecular weight of 281.21 g/mol. Its IUPAC name is 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
PubChem CID70464890
Molecular FormulaC13H9F2NO4
Molecular Weight281.21 g/mol
Exact Mass281.05
IUPAC Name6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(C(F)F)ccc3c1=O)OCC2
InChIInChI=1S/C13H9F2NO4/c14-12(15)7-2-1-6-9-11(7)20-4-3-16(9)5-8(10(6)17)13(18)19/h1-2,5,12H,3-4H2,(H,18,19)
InChIKeyBBUYGCZYMGWKLW-UHFFFAOYSA-N
XLogP2.03
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-fluoroanilino)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 141055568
10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 21261005
ethane;7-fluoro-6-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486543
6-(1-aminocyclopropyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;ethane
CID 153393072
7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486670
6-(4-aminooxyphosphanylpiperazin-1-yl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 143187211
7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 68990913
4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 22417137
10-cyclopropyl-11-fluoro-7-oxo-2,3,4,5-tetrahydropyrido[3,2-h][1,4]benzoxazepine-8-carboxylic acid
CID 71515151
4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13269516
(2R)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 72941662
8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 23310745

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The IUPAC name of 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (CID 70464890) is 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.
What is the SMILES notation for 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The canonical SMILES for 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is O=C(O)c1cn2c3c(c(C(F)F)ccc3c1=O)OCC2.
What is the InChIKey of 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The InChIKey is BBUYGCZYMGWKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4/c14-12(15)7-2-1-6-9-11(7)20-4-3-16(9)5-8(10(6)17)13(18)19/h1-2,5,12H,3-4H2,(H,18,19).
What are the key properties of 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid has a molecular weight of 281.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is sourced from PubChem (CID 70464890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).