3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C17H21FN4O2 — CID 68684423

IUPAC3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC[C@@H]1CN(CC2Cn3c(=O)ccc4ncc(F)c2c43)CC[C@@H]1O
InChIInChI=1S/C17H21FN4O2/c18-12-6-20-13-1-2-15(24)22-9-11(16(12)17(13)22)8-21-4-3-14(23)10(5-19)7-21/h1-2,6,10-11,14,23H,3-5,7-9,19H2/t10-,11?,14+/m1/s1
InChIKeyASIVTYWWWNPFKS-JENJKZFGSA-N
MW332.38 g/mol
LogP0.27
Rot. Bonds3

About 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 68684423) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID68684423
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESNC[C@@H]1CN(CC2Cn3c(=O)ccc4ncc(F)c2c43)CC[C@@H]1O
InChIInChI=1S/C17H21FN4O2/c18-12-6-20-13-1-2-15(24)22-9-11(16(12)17(13)22)8-21-4-3-14(23)10(5-19)7-21/h1-2,6,10-11,14,23H,3-5,7-9,19H2/t10-,11?,14+/m1/s1
InChIKeyASIVTYWWWNPFKS-JENJKZFGSA-N
XLogP0.27
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 68684423) is 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-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-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is NC[C@@H]1CN(CC2Cn3c(=O)ccc4ncc(F)c2c43)CC[C@@H]1O.
What is the InChIKey of 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is ASIVTYWWWNPFKS-JENJKZFGSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-12-6-20-13-1-2-15(24)22-9-11(16(12)17(13)22)8-21-4-3-14(23)10(5-19)7-21/h1-2,6,10-11,14,23H,3-5,7-9,19H2/t10-,11?,14+/m1/s1.
What are the key properties of 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 332.38 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 68684423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).