7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C17H17FN4O5 — CID 74950864

About 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 74950864) has the molecular formula C17H17FN4O5 and a molecular weight of 376.34 g/mol. Its IUPAC name is 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 74950864
• Molecular Formula: C17H17FN4O5
• Molecular Weight: 376.34 g/mol
• Exact Mass: 376.12
• IUPAC Name: 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)C1
• InChI: InChI=1S/C17H17FN4O5/c1-20-8-27-16-13-10(15(23)11(17(24)25)7-22(13)20)5-12(18)14(16)21-4-3-9(6-21)19-26-2/h5,7H,3-4,6,8H2,1-2H3,(H,24,25)
• InChIKey: PYPWURPMXBOVPT-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 96.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.34
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 74950864) is 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CON=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)C1.

What is the InChIKey of 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is PYPWURPMXBOVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O5/c1-20-8-27-16-13-10(15(23)11(17(24)25)7-22(13)20)5-12(18)14(16)21-4-3-9(6-21)19-26-2/h5,7H,3-4,6,8H2,1-2H3,(H,24,25).

What are the key properties of 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 376.34 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 74950864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).