16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid

C22H18FN3O4 — CID 19961966

About 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid

16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid (PubChem CID 19961966) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid.

Molecular Properties

• Compound Name: 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
• PubChem CID: 19961966
• Molecular Formula: C22H18FN3O4
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.13
• IUPAC Name: 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid
• SMILES: NC1CC12CCN(c1c(F)cn3c(=O)c(C(=O)O)cc4c3c1-c1ccccc1O4)C2
• InChI: InChI=1S/C22H18FN3O4/c23-13-9-26-19-15(7-12(20(26)27)21(28)29)30-14-4-2-1-3-11(14)17(19)18(13)25-6-5-22(10-25)8-16(22)24/h1-4,7,9,16H,5-6,8,10,24H2,(H,28,29)
• InChIKey: JYKDCPNEURXREN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?

The IUPAC name of 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid (CID 19961966) is 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid.

What is the SMILES notation for 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?

The canonical SMILES for 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid is NC1CC12CCN(c1c(F)cn3c(=O)c(C(=O)O)cc4c3c1-c1ccccc1O4)C2.

What is the InChIKey of 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?

The InChIKey is JYKDCPNEURXREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-13-9-26-19-15(7-12(20(26)27)21(28)29)30-14-4-2-1-3-11(14)17(19)18(13)25-6-5-22(10-25)8-16(22)24/h1-4,7,9,16H,5-6,8,10,24H2,(H,28,29).

What are the key properties of 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid?

16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-amino-5-azaspiro[2.4]heptan-5-yl)-15-fluoro-12-oxo-8-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,14-heptaene-11-carboxylic acid is sourced from PubChem (CID 19961966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).