6-[4-(2-amino-1-cyanoethylidene)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

C21H21FN4O4 — CID 74834773

About 6-[4-(2-amino-1-cyanoethylidene)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

6-[4-(2-amino-1-cyanoethylidene)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 74834773) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-[4-(2-amino-1-cyanoethylidene)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: 6-[4-(2-amino-1-cyanoethylidene)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: 74834773
• Molecular Formula: C21H21FN4O4
• Molecular Weight: 412.42 g/mol
• Exact Mass: 412.15
• IUPAC Name: 6-[4-(2-amino-1-cyanoethylidene)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: CC1COc2c(N3CCC(=C(C#N)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H21FN4O4/c1-11-10-30-20-17-14(19(27)15(21(28)29)9-26(11)17)6-16(22)18(20)25-4-2-12(3-5-25)13(7-23)8-24/h6,9,11H,2-5,7,10,23H2,1H3,(H,28,29)
• InChIKey: FLUFPPZKFHANJE-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 121.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.42
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-amino-1-cyanoethylidene)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 6-[4-(2-amino-1-cyanoethylidene)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 74834773) is 6-[4-(2-amino-1-cyanoethylidene)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 6-[4-(2-amino-1-cyanoethylidene)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 6-[4-(2-amino-1-cyanoethylidene)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 CC1COc2c(N3CCC(=C(C#N)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of 6-[4-(2-amino-1-cyanoethylidene)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 FLUFPPZKFHANJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-11-10-30-20-17-14(19(27)15(21(28)29)9-26(11)17)6-16(22)18(20)25-4-2-12(3-5-25)13(7-23)8-24/h6,9,11H,2-5,7,10,23H2,1H3,(H,28,29).

What are the key properties of 6-[4-(2-amino-1-cyanoethylidene)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?

6-[4-(2-amino-1-cyanoethylidene)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 412.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-amino-1-cyanoethylidene)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 74834773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).