12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid

C21H22FN3O4 — CID 87071026

About 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid

12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid (PubChem CID 87071026) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid.

Molecular Properties

• Compound Name: 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
• PubChem CID: 87071026
• Molecular Formula: C21H22FN3O4
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.16
• IUPAC Name: 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid
• SMILES: CON=C1Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCCC2C1
• InChI: InChI=1S/C21H22FN3O4/c1-29-23-11-7-13-3-2-6-24(13)19-14(8-11)18-15(9-17(19)22)20(26)16(21(27)28)10-25(18)12-4-5-12/h9-10,12-13H,2-8H2,1H3,(H,27,28)
• InChIKey: ZFUXGSLLZCHPTL-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

The IUPAC name of 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid (CID 87071026) is 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid.

What is the SMILES notation for 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

The canonical SMILES for 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid is CON=C1Cc2c(c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c23)N2CCCC2C1.

What is the InChIKey of 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

The InChIKey is ZFUXGSLLZCHPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-29-23-11-7-13-3-2-6-24(13)19-14(8-11)18-15(9-17(19)22)20(26)16(21(27)28)10-25(18)12-4-5-12/h9-10,12-13H,2-8H2,1H3,(H,27,28).

What are the key properties of 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid?

12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclopropyl-18-fluoro-8-methoxyimino-15-oxo-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 87071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).