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

C22H21FN4O4 — CID 158402259

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 158402259) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 158402259
• Molecular Formula: C22H21FN4O4
• Molecular Weight: 424.43 g/mol
• Exact Mass: 424.15
• IUPAC Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CC[C@H](Cc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C22H21FN4O4/c1-12-11-31-21-18-14(20(28)15(22(29)30)10-27(12)18)8-16(23)19(21)26-6-3-13(9-26)7-17-24-4-2-5-25-17/h2,4-5,8,10,12-13H,3,6-7,9,11H2,1H3,(H,29,30)/t12-,13+/m0/s1
• InChIKey: OGMUBJGZNQUHNH-QWHCGFSZSA-N
• XLogP: 2.65
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 158402259) is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-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)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CC[C@H](Cc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is OGMUBJGZNQUHNH-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-12-11-31-21-18-14(20(28)15(22(29)30)10-27(12)18)8-16(23)19(21)26-6-3-13(9-26)7-17-24-4-2-5-25-17/h2,4-5,8,10,12-13H,3,6-7,9,11H2,1H3,(H,29,30)/t12-,13+/m0/s1.

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

(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 424.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 158402259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).