11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid

C14H14FN3O3 — CID 164600063

IUPAC11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid
SMILESO=C(O)C1CC2(CCOCC2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C14H14FN3O3/c15-10-5-11-16-7-9-8(13(19)20)6-14(1-3-21-4-2-14)12(9)18(11)17-10/h5,7-8H,1-4,6H2,(H,19,20)
InChIKeySSUWMYHFZLKNJU-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.49
Rot. Bonds1

About 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid

11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid (PubChem CID 164600063) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid.

Molecular Properties

Compound Name11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid
PubChem CID164600063
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid
SMILESO=C(O)C1CC2(CCOCC2)c2c1cnc1cc(F)nn21
InChIInChI=1S/C14H14FN3O3/c15-10-5-11-16-7-9-8(13(19)20)6-14(1-3-21-4-2-14)12(9)18(11)17-10/h5,7-8H,1-4,6H2,(H,19,20)
InChIKeySSUWMYHFZLKNJU-UHFFFAOYSA-N
XLogP1.49
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid?
The IUPAC name of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid (CID 164600063) is 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid.
What is the SMILES notation for 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid?
The canonical SMILES for 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid is O=C(O)C1CC2(CCOCC2)c2c1cnc1cc(F)nn21.
What is the InChIKey of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid?
The InChIKey is SSUWMYHFZLKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-5-11-16-7-9-8(13(19)20)6-14(1-3-21-4-2-14)12(9)18(11)17-10/h5,7-8H,1-4,6H2,(H,19,20).
What are the key properties of 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid?
11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluorospiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,4'-oxane]-5-carboxylic acid is sourced from PubChem (CID 164600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).