15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid

C26H21F2NO2 — CID 142263860

IUPAC15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid
SMILESCC1(C(=O)O)c2cc(F)ccc2N=C2c3ccc(-c4ccccc4F)cc3CCCC21
InChIInChI=1S/C26H21F2NO2/c1-26(25(30)31)20-7-4-5-15-13-16(18-6-2-3-8-22(18)28)9-11-19(15)24(20)29-23-12-10-17(27)14-21(23)26/h2-3,6,8-14,20H,4-5,7H2,1H3,(H,30,31)
InChIKeyPWNRWFJEIFAYCP-UHFFFAOYSA-N
MW417.46 g/mol
LogP6.06
Rot. Bonds2

About 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid

15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid (PubChem CID 142263860) has the molecular formula C26H21F2NO2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid.

Molecular Properties

Compound Name15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid
PubChem CID142263860
Molecular FormulaC26H21F2NO2
Molecular Weight417.46 g/mol
Exact Mass417.15
IUPAC Name15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid
SMILESCC1(C(=O)O)c2cc(F)ccc2N=C2c3ccc(-c4ccccc4F)cc3CCCC21
InChIInChI=1S/C26H21F2NO2/c1-26(25(30)31)20-7-4-5-15-13-16(18-6-2-3-8-22(18)28)9-11-19(15)24(20)29-23-12-10-17(27)14-21(23)26/h2-3,6,8-14,20H,4-5,7H2,1H3,(H,30,31)
InChIKeyPWNRWFJEIFAYCP-UHFFFAOYSA-N
XLogP6.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid?
The IUPAC name of 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid (CID 142263860) is 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid.
What is the SMILES notation for 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid?
The canonical SMILES for 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid is CC1(C(=O)O)c2cc(F)ccc2N=C2c3ccc(-c4ccccc4F)cc3CCCC21.
What is the InChIKey of 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid?
The InChIKey is PWNRWFJEIFAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO2/c1-26(25(30)31)20-7-4-5-15-13-16(18-6-2-3-8-22(18)28)9-11-19(15)24(20)29-23-12-10-17(27)14-21(23)26/h2-3,6,8-14,20H,4-5,7H2,1H3,(H,30,31).
What are the key properties of 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid?
15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-(2-fluorophenyl)-12-methyl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-12-carboxylic acid is sourced from PubChem (CID 142263860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).