tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C20H17FN4O2 — CID 118010665

IUPACtert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(F)nc3)nc21
InChIInChI=1S/C20H17FN4O2/c1-20(2,3)27-19(26)25-16-8-9-22-11-14(16)13-5-6-15(24-18(13)25)12-4-7-17(21)23-10-12/h4-11H,1-3H3
InChIKeyDUPWDSCDGKLDQI-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.57
Rot. Bonds1

About tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 118010665) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID118010665
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Nametert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(F)nc3)nc21
InChIInChI=1S/C20H17FN4O2/c1-20(2,3)27-19(26)25-16-8-9-22-11-14(16)13-5-6-15(24-18(13)25)12-4-7-17(21)23-10-12/h4-11H,1-3H3
InChIKeyDUPWDSCDGKLDQI-UHFFFAOYSA-N
XLogP4.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The IUPAC name of tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 118010665) is tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccc(F)nc3)nc21.
What is the InChIKey of tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The InChIKey is DUPWDSCDGKLDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-20(2,3)27-19(26)25-16-8-9-22-11-14(16)13-5-6-15(24-18(13)25)12-4-7-17(21)23-10-12/h4-11H,1-3H3.
What are the key properties of tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(6-fluoro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 118010665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).