(2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C23H23FN4O4 — CID 21017973

About (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 21017973) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 21017973
• Molecular Formula: C23H23FN4O4
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.17
• IUPAC Name: (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CCC(CN)(c4ccncc4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C23H23FN4O4/c1-13-10-32-21-18-15(20(29)16(22(30)31)9-28(13)18)8-17(24)19(21)27-7-4-23(11-25,12-27)14-2-5-26-6-3-14/h2-3,5-6,8-9,13H,4,7,10-12,25H2,1H3,(H,30,31)/t13-,23?/m0/s1
• InChIKey: JCXDHWUTOCYOAD-AVEISGIFSA-N
• XLogP: 2.29
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 21017973) is (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CCC(CN)(c4ccncc4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is JCXDHWUTOCYOAD-AVEISGIFSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-13-10-32-21-18-15(20(29)16(22(30)31)9-28(13)18)8-17(24)19(21)27-7-4-23(11-25,12-27)14-2-5-26-6-3-14/h2-3,5-6,8-9,13H,4,7,10-12,25H2,1H3,(H,30,31)/t13-,23?/m0/s1.

What are the key properties of (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 438.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-(aminomethyl)-3-pyridin-4-ylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 21017973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).