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

C24H24FN3O3 — CID 146585222

IUPAC(8R)-8-tert-butyl-4-cyclopropyl-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]1Cn2nc(C3CC3)c(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H24FN3O3/c1-24(2,3)19-12-28-22(17-10-18(29)16(23(30)31)11-27(17)19)20(21(26-28)13-7-8-13)14-5-4-6-15(25)9-14/h4-6,9-11,13,19H,7-8,12H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyZXCKOUNYZTYWIR-IBGZPJMESA-N
MW421.47 g/mol
LogP4.69
Rot. Bonds3

About (8R)-8-tert-butyl-4-cyclopropyl-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-4-cyclopropyl-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 146585222) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is (8R)-8-tert-butyl-4-cyclopropyl-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-4-cyclopropyl-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 CID146585222
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name(8R)-8-tert-butyl-4-cyclopropyl-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]1Cn2nc(C3CC3)c(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H24FN3O3/c1-24(2,3)19-12-28-22(17-10-18(29)16(23(30)31)11-27(17)19)20(21(26-28)13-7-8-13)14-5-4-6-15(25)9-14/h4-6,9-11,13,19H,7-8,12H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyZXCKOUNYZTYWIR-IBGZPJMESA-N
XLogP4.69
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-tert-butyl-4-cyclopropyl-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-4-cyclopropyl-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-4-cyclopropyl-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 146585222) is (8R)-8-tert-butyl-4-cyclopropyl-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-4-cyclopropyl-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-4-cyclopropyl-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]1Cn2nc(C3CC3)c(-c3cccc(F)c3)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-4-cyclopropyl-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 ZXCKOUNYZTYWIR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-24(2,3)19-12-28-22(17-10-18(29)16(23(30)31)11-27(17)19)20(21(26-28)13-7-8-13)14-5-4-6-15(25)9-14/h4-6,9-11,13,19H,7-8,12H2,1-3H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-4-cyclopropyl-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-4-cyclopropyl-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 421.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-tert-butyl-4-cyclopropyl-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 146585222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).