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

C23H22FN3O3 — CID 146585212

IUPAC(8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)[C@@H]1Cn2nc(C3CC3)c(-c3ccccc3F)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H22FN3O3/c1-12(2)18-11-27-22(17-9-19(28)15(23(29)30)10-26(17)18)20(21(25-27)13-7-8-13)14-5-3-4-6-16(14)24/h3-6,9-10,12-13,18H,7-8,11H2,1-2H3,(H,29,30)/t18-/m0/s1
InChIKeyKSNROMZLNYPGSV-SFHVURJKSA-N
MW407.45 g/mol
LogP4.30
Rot. Bonds4

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

(8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585212) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585212
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
SMILESCC(C)[C@@H]1Cn2nc(C3CC3)c(-c3ccccc3F)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H22FN3O3/c1-12(2)18-11-27-22(17-9-19(28)15(23(29)30)10-26(17)18)20(21(25-27)13-7-8-13)14-5-3-4-6-16(14)24/h3-6,9-10,12-13,18H,7-8,11H2,1-2H3,(H,29,30)/t18-/m0/s1
InChIKeyKSNROMZLNYPGSV-SFHVURJKSA-N
XLogP4.30
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-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)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The IUPAC name of (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585212) is (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-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)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The canonical SMILES for (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is CC(C)[C@@H]1Cn2nc(C3CC3)c(-c3ccccc3F)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is KSNROMZLNYPGSV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-12(2)18-11-27-22(17-9-19(28)15(23(29)30)10-26(17)18)20(21(25-27)13-7-8-13)14-5-3-4-6-16(14)24/h3-6,9-10,12-13,18H,7-8,11H2,1-2H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
(8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-cyclopropyl-3-(2-fluorophenyl)-12-oxo-8-propan-2-yl-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 146585212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).