16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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

C24H20FN3O4 — CID 19961956

IUPAC16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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
SMILESNC1C=CCC2CN(c3c(F)cn4c(=O)c(C(=O)O)cc5c4c3-c3ccccc3O5)CC12
InChIInChI=1S/C24H20FN3O4/c25-16-11-28-22-19(8-14(23(28)29)24(30)31)32-18-7-2-1-5-13(18)20(22)21(16)27-9-12-4-3-6-17(26)15(12)10-27/h1-3,5-8,11-12,15,17H,4,9-10,26H2,(H,30,31)
InChIKeyPYGMODMFOMDGJN-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.25
Rot. Bonds2

About 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 19961956) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 Name16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 CID19961956
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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
SMILESNC1C=CCC2CN(c3c(F)cn4c(=O)c(C(=O)O)cc5c4c3-c3ccccc3O5)CC12
InChIInChI=1S/C24H20FN3O4/c25-16-11-28-22-19(8-14(23(28)29)24(30)31)32-18-7-2-1-5-13(18)20(22)21(16)27-9-12-4-3-6-17(26)15(12)10-27/h1-3,5-8,11-12,15,17H,4,9-10,26H2,(H,30,31)
InChIKeyPYGMODMFOMDGJN-UHFFFAOYSA-N
XLogP3.25
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 19961956) is 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 NC1C=CCC2CN(c3c(F)cn4c(=O)c(C(=O)O)cc5c4c3-c3ccccc3O5)CC12.
What is the InChIKey of 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 PYGMODMFOMDGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4/c25-16-11-28-22-19(8-14(23(28)29)24(30)31)32-18-7-2-1-5-13(18)20(22)21(16)27-9-12-4-3-6-17(26)15(12)10-27/h1-3,5-8,11-12,15,17H,4,9-10,26H2,(H,30,31).
What are the key properties of 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 433.44 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-amino-1,3,3a,4,7,7a-hexahydroisoindol-2-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 19961956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).