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

C21H19F2N3O3 — CID 146585232

IUPAC(8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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(-c3ccc(F)c(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H19F2N3O3/c1-21(2,3)18-10-26-19(16-7-17(27)13(20(28)29)9-25(16)18)12(8-24-26)11-4-5-14(22)15(23)6-11/h4-9,18H,10H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyXDPKXRKRWBENIN-SFHVURJKSA-N
MW399.40 g/mol
LogP3.96
Rot. Bonds2

About (8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (PubChem CID 146585232) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is (8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid
PubChem CID146585232
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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(-c3ccc(F)c(F)c3)c2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H19F2N3O3/c1-21(2,3)18-10-26-19(16-7-17(27)13(20(28)29)9-25(16)18)12(8-24-26)11-4-5-14(22)15(23)6-11/h4-9,18H,10H2,1-3H3,(H,28,29)/t18-/m0/s1
InChIKeyXDPKXRKRWBENIN-SFHVURJKSA-N
XLogP3.96
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid (CID 146585232) is (8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(-c3ccc(F)c(F)c3)c2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (8R)-8-tert-butyl-3-(3,4-difluorophenyl)-12-oxo-5,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-11-carboxylic acid?
The InChIKey is XDPKXRKRWBENIN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-21(2,3)18-10-26-19(16-7-17(27)13(20(28)29)9-25(16)18)12(8-24-26)11-4-5-14(22)15(23)6-11/h4-9,18H,10H2,1-3H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (8R)-8-tert-butyl-3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 399.40 g/mol, XLogP of 3.96, 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-(3,4-difluorophenyl)-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 146585232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).