2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C21H14F4N2O6 — CID 121246869

IUPAC2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2ccc(F)c3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3
InChIInChI=1S/C21H14F4N2O6/c22-12-6-5-11-16-18(12)33-13(9-1-3-10(4-2-9)21(23,24)25)8-27(16)20(32)15(17(11)30)19(31)26-7-14(28)29/h1-6,13,30H,7-8H2,(H,26,31)(H,28,29)
InChIKeyUPFTZPGNPOPXHH-UHFFFAOYSA-N
MW466.34 g/mol
LogP2.81
Rot. Bonds4

About 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 121246869) has the molecular formula C21H14F4N2O6 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID121246869
Molecular FormulaC21H14F4N2O6
Molecular Weight466.34 g/mol
Exact Mass466.08
IUPAC Name2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2ccc(F)c3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3
InChIInChI=1S/C21H14F4N2O6/c22-12-6-5-11-16-18(12)33-13(9-1-3-10(4-2-9)21(23,24)25)8-27(16)20(32)15(17(11)30)19(31)26-7-14(28)29/h1-6,13,30H,7-8H2,(H,26,31)(H,28,29)
InChIKeyUPFTZPGNPOPXHH-UHFFFAOYSA-N
XLogP2.81
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 121246869) is 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2ccc(F)c3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)O3.
What is the InChIKey of 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is UPFTZPGNPOPXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O6/c22-12-6-5-11-16-18(12)33-13(9-1-3-10(4-2-9)21(23,24)25)8-27(16)20(32)15(17(11)30)19(31)26-7-14(28)29/h1-6,13,30H,7-8H2,(H,26,31)(H,28,29).
What are the key properties of 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 466.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 121246869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).