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

C23H22FN3O4 — CID 146621837

IUPAC(8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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(-c3c(F)ccc4c3CCO4)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H22FN3O4/c1-23(2,3)19-11-27-21(16-8-17(28)14(22(29)30)10-26(16)19)13(9-25-27)20-12-6-7-31-18(12)5-4-15(20)24/h4-5,8-10,19H,6-7,11H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyPNQTUGHMFGYJBZ-IBGZPJMESA-N
MW423.44 g/mol
LogP3.75
Rot. Bonds2

About (8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146621837) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146621837
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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(-c3c(F)ccc4c3CCO4)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H22FN3O4/c1-23(2,3)19-11-27-21(16-8-17(28)14(22(29)30)10-26(16)19)13(9-25-27)20-12-6-7-31-18(12)5-4-15(20)24/h4-5,8-10,19H,6-7,11H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyPNQTUGHMFGYJBZ-IBGZPJMESA-N
XLogP3.75
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146621837) is (8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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(-c3c(F)ccc4c3CCO4)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is PNQTUGHMFGYJBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-23(2,3)19-11-27-21(16-8-17(28)14(22(29)30)10-26(16)19)13(9-25-27)20-12-6-7-31-18(12)5-4-15(20)24/h4-5,8-10,19H,6-7,11H2,1-3H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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 423.44 g/mol, XLogP of 3.75, 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-3-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)-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 146621837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).