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

C21H20FN3O3 — CID 146585211

IUPAC(8R)-8-tert-butyl-3-(3-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]1Cn2ncc(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)18-11-25-19(14(9-23-25)12-5-4-6-13(22)7-12)16-8-17(26)15(20(27)28)10-24(16)18/h4-10,18H,11H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyNOJMSYDUOKMMHJ-SFHVURJKSA-N
MW381.41 g/mol
LogP3.82
Rot. Bonds2

About (8R)-8-tert-butyl-3-(3-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-3-(3-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585211) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (8R)-8-tert-butyl-3-(3-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-3-(3-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585211
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(8R)-8-tert-butyl-3-(3-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]1Cn2ncc(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)18-11-25-19(14(9-23-25)12-5-4-6-13(22)7-12)16-8-17(26)15(20(27)28)10-24(16)18/h4-10,18H,11H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyNOJMSYDUOKMMHJ-SFHVURJKSA-N
XLogP3.82
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-tert-butyl-3-(3-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-3-(3-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-3-(3-fluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585211) is (8R)-8-tert-butyl-3-(3-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-3-(3-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-3-(3-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]1Cn2ncc(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-3-(3-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 NOJMSYDUOKMMHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-21(2,3)18-11-25-19(14(9-23-25)12-5-4-6-13(22)7-12)16-8-17(26)15(20(27)28)10-24(16)18/h4-10,18H,11H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-3-(3-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-3-(3-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 381.41 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-3-(3-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 146585211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).