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

C84H80F4N20O16 — CID 161300539

About (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 161300539) has the molecular formula C84H80F4N20O16 and a molecular weight of 1701.68 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 161300539
• Molecular Formula: C84H80F4N20O16
• Molecular Weight: 1701.68 g/mol
• Exact Mass: 1700.60
• IUPAC Name: (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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(N3CCN(c4cnccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(c4ncccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4cnccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4ncccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/4C21H20FN5O4/c1-11-10-31-20-17-13(19(28)14(21(29)30)9-27(11)17)6-15(22)18(20)26-5-2-12(8-26)25-16-7-23-3-4-24-16;1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21;1-12-11-31-20-17-13(19(28)14(21(29)30)10-27(12)17)8-15(22)18(20)26-6-4-25(5-7-26)16-9-23-2-3-24-16;1-12-11-31-19-16-13(18(28)14(20(29)30)10-27(12)16)9-15(22)17(19)25-5-7-26(8-6-25)21-23-3-2-4-24-21/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,24,25)(H,29,30);2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25);2-3,8-10,12H,4-7,11H2,1H3,(H,29,30);2-4,9-10,12H,5-8,11H2,1H3,(H,29,30)/t2*11-,12+;2*12-/m0000/s1
• InChIKey: VHOARAVZFMPQEU-GZCRWKFDSA-N
• XLogP: 8.36
• TPSA: 420.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.68
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 161300539) is (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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(N3CCN(c4cnccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(c4ncccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4cnccn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4ncccn4)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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is VHOARAVZFMPQEU-GZCRWKFDSA-N. The full InChI is InChI=1S/4C21H20FN5O4/c1-11-10-31-20-17-13(19(28)14(21(29)30)9-27(11)17)6-15(22)18(20)26-5-2-12(8-26)25-16-7-23-3-4-24-16;1-11-10-31-19-16-13(18(28)14(20(29)30)9-27(11)16)7-15(22)17(19)26-6-3-12(8-26)25-21-23-4-2-5-24-21;1-12-11-31-20-17-13(19(28)14(21(29)30)10-27(12)17)8-15(22)18(20)26-6-4-25(5-7-26)16-9-23-2-3-24-16;1-12-11-31-19-16-13(18(28)14(20(29)30)10-27(12)16)9-15(22)17(19)25-5-7-26(8-6-25)21-23-3-2-4-24-21/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,24,25)(H,29,30);2,4-5,7,9,11-12H,3,6,8,10H2,1H3,(H,29,30)(H,23,24,25);2-3,8-10,12H,4-7,11H2,1H3,(H,29,30);2-4,9-10,12H,5-8,11H2,1H3,(H,29,30)/t2*11-,12+;2*12-/m0000/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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 1701.68 g/mol, XLogP of 8.36, 14 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)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-(4-pyrazin-2-ylpiperazin-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-ylamino)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-(4-pyrimidin-2-ylpiperazin-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 161300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).