15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid

C26H19F2NO3 — CID 19036865

IUPAC15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid
SMILESCOc1cc2c(cc1-c1ccccc1F)CCCc1c-2nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C26H19F2NO3/c1-32-23-13-18-14(11-19(23)16-6-2-3-8-21(16)28)5-4-7-17-24(26(30)31)20-12-15(27)9-10-22(20)29-25(17)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,30,31)
InChIKeyQDUHZTZCCNGIKW-UHFFFAOYSA-N
MW431.44 g/mol
LogP6.04
Rot. Bonds3

About 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid

15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid (PubChem CID 19036865) has the molecular formula C26H19F2NO3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid.

Molecular Properties

Compound Name15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid
PubChem CID19036865
Molecular FormulaC26H19F2NO3
Molecular Weight431.44 g/mol
Exact Mass431.13
IUPAC Name15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid
SMILESCOc1cc2c(cc1-c1ccccc1F)CCCc1c-2nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C26H19F2NO3/c1-32-23-13-18-14(11-19(23)16-6-2-3-8-21(16)28)5-4-7-17-24(26(30)31)20-12-15(27)9-10-22(20)29-25(17)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,30,31)
InChIKeyQDUHZTZCCNGIKW-UHFFFAOYSA-N
XLogP6.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid?
The IUPAC name of 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid (CID 19036865) is 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid.
What is the SMILES notation for 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid?
The canonical SMILES for 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid is COc1cc2c(cc1-c1ccccc1F)CCCc1c-2nc2ccc(F)cc2c1C(=O)O.
What is the InChIKey of 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid?
The InChIKey is QDUHZTZCCNGIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NO3/c1-32-23-13-18-14(11-19(23)16-6-2-3-8-21(16)28)5-4-7-17-24(26(30)31)20-12-15(27)9-10-22(20)29-25(17)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,30,31).
What are the key properties of 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid?
15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-(2-fluorophenyl)-4-methoxy-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13(18),14,16-octaene-12-carboxylic acid is sourced from PubChem (CID 19036865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).