3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C12H12FN3O — CID 67131179

IUPAC3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNCCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C12H12FN3O/c13-8-5-15-9-1-2-10(17)16-6-7(3-4-14)11(8)12(9)16/h1-2,5,7H,3-4,6,14H2
InChIKeyUURUCPKGLHEDPO-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.98
Rot. Bonds2

About 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 67131179) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID67131179
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNCCC1Cn2c(=O)ccc3ncc(F)c1c32
InChIInChI=1S/C12H12FN3O/c13-8-5-15-9-1-2-10(17)16-6-7(3-4-14)11(8)12(9)16/h1-2,5,7H,3-4,6,14H2
InChIKeyUURUCPKGLHEDPO-UHFFFAOYSA-N
XLogP0.98
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 67131179) is 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NCCC1Cn2c(=O)ccc3ncc(F)c1c32.
What is the InChIKey of 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is UURUCPKGLHEDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-8-5-15-9-1-2-10(17)16-6-7(3-4-14)11(8)12(9)16/h1-2,5,7H,3-4,6,14H2.
What are the key properties of 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 233.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 67131179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).