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

C20H16F2N4O2 — CID 155792264

IUPACtert-butyl 11-(2,3-difluoro-4-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(-c3ccnc(F)c3F)nc21
InChIInChI=1S/C20H16F2N4O2/c1-20(2,3)28-19(27)26-15-7-8-23-10-13(15)11-4-5-14(25-18(11)26)12-6-9-24-17(22)16(12)21/h4-10H,1-3H3
InChIKeySIPXRAQIVQMKFJ-UHFFFAOYSA-N
MW382.37 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 11-(2,3-difluoro-4-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-(2,3-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 155792264) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is tert-butyl 11-(2,3-difluoro-4-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-(2,3-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID155792264
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nametert-butyl 11-(2,3-difluoro-4-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(-c3ccnc(F)c3F)nc21
InChIInChI=1S/C20H16F2N4O2/c1-20(2,3)28-19(27)26-15-7-8-23-10-13(15)11-4-5-14(25-18(11)26)12-6-9-24-17(22)16(12)21/h4-10H,1-3H3
InChIKeySIPXRAQIVQMKFJ-UHFFFAOYSA-N
XLogP4.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.71
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-(2,3-difluoro-4-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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Related Compounds

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6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N,N,8-trimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11293909
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11304370
Cyclohexyl-[4-(1-acetyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
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US10202375, Example 2
CID 121271673
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CID 11177283
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8,13-dimethyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11201011
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CID 45484763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2,3-difluoro-4-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-(2,3-difluoro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 155792264) is tert-butyl 11-(2,3-difluoro-4-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-(2,3-difluoro-4-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-(2,3-difluoro-4-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(-c3ccnc(F)c3F)nc21.
What is the InChIKey of tert-butyl 11-(2,3-difluoro-4-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 SIPXRAQIVQMKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-20(2,3)28-19(27)26-15-7-8-23-10-13(15)11-4-5-14(25-18(11)26)12-6-9-24-17(22)16(12)21/h4-10H,1-3H3.
What are the key properties of tert-butyl 11-(2,3-difluoro-4-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-(2,3-difluoro-4-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 382.37 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2,3-difluoro-4-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 155792264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).