(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

C24H17F2N3O3 — CID 146585226

IUPAC(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESC[C@@H]1Cn2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H17F2N3O3/c1-13-11-29-23(19-10-20(30)18(24(31)32)12-28(13)19)21(14-4-2-6-16(25)8-14)22(27-29)15-5-3-7-17(26)9-15/h2-10,12-13H,11H2,1H3,(H,31,32)/t13-/m1/s1
InChIKeyRGTPMJOFENWAFU-CYBMUJFWSA-N
MW433.41 g/mol
LogP4.60
Rot. Bonds3

About (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid

(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585226) has the molecular formula C24H17F2N3O3 and a molecular weight of 433.41 g/mol. Its IUPAC name is (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585226
Molecular FormulaC24H17F2N3O3
Molecular Weight433.41 g/mol
Exact Mass433.12
IUPAC Name(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESC[C@@H]1Cn2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H17F2N3O3/c1-13-11-29-23(19-10-20(30)18(24(31)32)12-28(13)19)21(14-4-2-6-16(25)8-14)22(27-29)15-5-3-7-17(26)9-15/h2-10,12-13H,11H2,1H3,(H,31,32)/t13-/m1/s1
InChIKeyRGTPMJOFENWAFU-CYBMUJFWSA-N
XLogP4.60
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585226) is (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.
What is the SMILES notation for (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is C[C@@H]1Cn2nc(-c3cccc(F)c3)c(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is RGTPMJOFENWAFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H17F2N3O3/c1-13-11-29-23(19-10-20(30)18(24(31)32)12-28(13)19)21(14-4-2-6-16(25)8-14)22(27-29)15-5-3-7-17(26)9-15/h2-10,12-13H,11H2,1H3,(H,31,32)/t13-/m1/s1.
What are the key properties of (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 433.41 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3,4-bis(3-fluorophenyl)-8-methyl-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 146585226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).