(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

C20H22FN3O4 — CID 164614954

About (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 164614954) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• PubChem CID: 164614954
• Molecular Formula: C20H22FN3O4
• Molecular Weight: 387.41 g/mol
• Exact Mass: 387.16
• IUPAC Name: (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23
• InChI: InChI=1S/C20H22FN3O4/c1-10-9-28-18-16-12(5-13(20(26)27)19(25)24(10)16)6-14(21)17(18)23-7-11-3-2-4-22-15(11)8-23/h5-6,10-11,15,22H,2-4,7-9H2,1H3,(H,26,27)/t10-,11-,15+/m0/s1
• InChIKey: JOMZRFMMZHIQMW-ZIBATOQPSA-N
• XLogP: 1.98
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.41
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 164614954) is (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23.

What is the InChIKey of (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The InChIKey is JOMZRFMMZHIQMW-ZIBATOQPSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-10-9-28-18-16-12(5-13(20(26)27)19(25)24(10)16)6-14(21)17(18)23-7-11-3-2-4-22-15(11)8-23/h5-6,10-11,15,22H,2-4,7-9H2,1H3,(H,26,27)/t10-,11-,15+/m0/s1.

What are the key properties of (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

(2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 164614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).