acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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

C21H25FN4O4 — CID 143050497

About acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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

acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 143050497) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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: acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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: 143050497
• Molecular Formula: C21H25FN4O4
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.19
• IUPAC Name: acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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: CC#N.CC(N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1
• InChI: InChI=1S/C19H22FN3O4.C2H3N/c1-9-8-27-18-15-12(17(24)13(19(25)26)7-23(9)15)5-14(20)16(18)22-4-3-11(6-22)10(2)21;1-2-3/h5,7,9-11H,3-4,6,8,21H2,1-2H3,(H,25,26);1H3
• InChIKey: UXKOFUUNWPMXGF-UHFFFAOYSA-N
• XLogP: 2.50
• 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	416.45
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 143050497) is acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 CC#N.CC(N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)C1.

What is the InChIKey of acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 UXKOFUUNWPMXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4.C2H3N/c1-9-8-27-18-15-12(17(24)13(19(25)26)7-23(9)15)5-14(20)16(18)22-4-3-11(6-22)10(2)21;1-2-3/h5,7,9-11H,3-4,6,8,21H2,1-2H3,(H,25,26);1H3.

What are the key properties of acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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?

acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 416.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;6-[3-(1-aminoethyl)pyrrolidin-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 143050497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).