14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid

C20H9FN4O4 — CID 58744935

About 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid

14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid (PubChem CID 58744935) has the molecular formula C20H9FN4O4 and a molecular weight of 388.31 g/mol. Its IUPAC name is 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid.

Molecular Properties

• Compound Name: 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
• PubChem CID: 58744935
• Molecular Formula: C20H9FN4O4
• Molecular Weight: 388.31 g/mol
• Exact Mass: 388.06
• IUPAC Name: 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
• SMILES: [N-]=[N+]=Nc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1Oc1c-3ccc2ccccc12
• InChI: InChI=1S/C20H9FN4O4/c21-13-7-11-16-19(15(13)23-24-22)29-18-10-4-2-1-3-9(10)5-6-14(18)25(16)8-12(17(11)26)20(27)28/h1-8H,(H,27,28)
• InChIKey: VCWGLIDFJOGRRU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 117.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.31
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?

The IUPAC name of 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid (CID 58744935) is 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid.

What is the SMILES notation for 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?

The canonical SMILES for 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid is [N-]=[N+]=Nc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1Oc1c-3ccc2ccccc12.

What is the InChIKey of 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?

The InChIKey is VCWGLIDFJOGRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9FN4O4/c21-13-7-11-16-19(15(13)23-24-22)29-18-10-4-2-1-3-9(10)5-6-14(18)25(16)8-12(17(11)26)20(27)28/h1-8H,(H,27,28).

What are the key properties of 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid?

14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid has a molecular weight of 388.31 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-azido-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid is sourced from PubChem (CID 58744935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).