3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

C17H20FN3O — CID 68529880

IUPAC3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESNCC1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)C1
InChIInChI=1S/C17H20FN3O/c18-14-3-1-12-2-4-15(22)21-10-13(16(14)17(12)21)9-20-6-5-11(7-19)8-20/h1-4,11,13H,5-10,19H2
InChIKeyPGPBYDCKEDAQIN-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.52
Rot. Bonds3

About 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one

3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (PubChem CID 68529880) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
PubChem CID68529880
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
SMILESNCC1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)C1
InChIInChI=1S/C17H20FN3O/c18-14-3-1-12-2-4-15(22)21-10-13(16(14)17(12)21)9-20-6-5-11(7-19)8-20/h1-4,11,13H,5-10,19H2
InChIKeyPGPBYDCKEDAQIN-UHFFFAOYSA-N
XLogP1.52
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The IUPAC name of 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one (CID 68529880) is 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one.
What is the SMILES notation for 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The canonical SMILES for 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is NCC1CCN(CC2Cn3c(=O)ccc4ccc(F)c2c43)C1.
What is the InChIKey of 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
The InChIKey is PGPBYDCKEDAQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-14-3-1-12-2-4-15(22)21-10-13(16(14)17(12)21)9-20-6-5-11(7-19)8-20/h1-4,11,13H,5-10,19H2.
What are the key properties of 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one?
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one has a molecular weight of 301.36 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluoro-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is sourced from PubChem (CID 68529880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).