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

C22H19FN4O3 — CID 146620978

IUPAC(8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2nc(-c3cc(F)ccc3C#N)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H19FN4O3/c1-22(2,3)20-11-27-18(17-8-19(28)15(21(29)30)10-26(17)20)7-16(25-27)14-6-13(23)5-4-12(14)9-24/h4-8,10,20H,11H2,1-3H3,(H,29,30)/t20-/m0/s1
InChIKeyUWMRDGJJTCZPMY-FQEVSTJZSA-N
MW406.42 g/mol
LogP3.69
Rot. Bonds2

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

(8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146620978) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-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)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146620978
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name(8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)(C)[C@@H]1Cn2nc(-c3cc(F)ccc3C#N)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H19FN4O3/c1-22(2,3)20-11-27-18(17-8-19(28)15(21(29)30)10-26(17)20)7-16(25-27)14-6-13(23)5-4-12(14)9-24/h4-8,10,20H,11H2,1-3H3,(H,29,30)/t20-/m0/s1
InChIKeyUWMRDGJJTCZPMY-FQEVSTJZSA-N
XLogP3.69
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-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)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146620978) is (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-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)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-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)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is CC(C)(C)[C@@H]1Cn2nc(-c3cc(F)ccc3C#N)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is UWMRDGJJTCZPMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-22(2,3)20-11-27-18(17-8-19(28)15(21(29)30)10-26(17)20)7-16(25-27)14-6-13(23)5-4-12(14)9-24/h4-8,10,20H,11H2,1-3H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-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 406.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-4-(2-cyano-5-fluorophenyl)-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 146620978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).