(2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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

C29H23FN4O6 — CID 70887230

About (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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 70887230) has the molecular formula C29H23FN4O6 and a molecular weight of 542.52 g/mol. Its IUPAC name is (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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: 70887230
• Molecular Formula: C29H23FN4O6
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.16
• IUPAC Name: (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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(=C(C#N)CN4C(=O)c5ccccc5C4=O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C29H23FN4O6/c1-15-14-40-26-23-20(25(35)21(29(38)39)13-33(15)23)10-22(30)24(26)32-8-6-16(7-9-32)17(11-31)12-34-27(36)18-4-2-3-5-19(18)28(34)37/h2-5,10,13,15H,6-9,12,14H2,1H3,(H,38,39)/t15-/m0/s1
• InChIKey: RNJNNUCRBHATLQ-HNNXBMFYSA-N
• XLogP: 3.51
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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 70887230) is (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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(=C(C#N)CN4C(=O)c5ccccc5C4=O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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 RNJNNUCRBHATLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H23FN4O6/c1-15-14-40-26-23-20(25(35)21(29(38)39)13-33(15)23)10-22(30)24(26)32-8-6-16(7-9-32)17(11-31)12-34-27(36)18-4-2-3-5-19(18)28(34)37/h2-5,10,13,15H,6-9,12,14H2,1H3,(H,38,39)/t15-/m0/s1.

What are the key properties of (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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 542.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-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 70887230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).