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

C20H16FN5O4 — CID 155792263

IUPACtert-butyl 11-(2-fluoro-6-nitro-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([N+](=O)[O-])nc3F)nc21
InChIInChI=1S/C20H16FN5O4/c1-20(2,3)30-19(27)25-15-8-9-22-10-13(15)11-4-6-14(23-18(11)25)12-5-7-16(26(28)29)24-17(12)21/h4-10H,1-3H3
InChIKeySTDLGTTZLPFHEG-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 11-(2-fluoro-6-nitro-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-(2-fluoro-6-nitro-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 155792263) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is tert-butyl 11-(2-fluoro-6-nitro-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-(2-fluoro-6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID155792263
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 11-(2-fluoro-6-nitro-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([N+](=O)[O-])nc3F)nc21
InChIInChI=1S/C20H16FN5O4/c1-20(2,3)30-19(27)25-15-8-9-22-10-13(15)11-4-6-14(23-18(11)25)12-5-7-16(26(28)29)24-17(12)21/h4-10H,1-3H3
InChIKeySTDLGTTZLPFHEG-UHFFFAOYSA-N
XLogP4.48
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 132076893
US10703755, Example 368
CID 132077282
US10703755, Example 385
CID 138701080
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Tert-butyl 4-[[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166626771
Tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166629936
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Tert-butyl 3-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 166627020
Tert-butyl 2-phenylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 16741499
tert-Butyl 7-(6-nitropyridin-3-yl)-5H-pyrido[4,3-b]indole-5-carboxylate
CID 117720669
Tert-butyl 6-nitropyrido[2,3-b]indole-9-carboxylate
CID 134867023
ethyl 4-[7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 4690336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2-fluoro-6-nitro-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-(2-fluoro-6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 155792263) is tert-butyl 11-(2-fluoro-6-nitro-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-(2-fluoro-6-nitro-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-(2-fluoro-6-nitro-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([N+](=O)[O-])nc3F)nc21.
What is the InChIKey of tert-butyl 11-(2-fluoro-6-nitro-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 STDLGTTZLPFHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-20(2,3)30-19(27)25-15-8-9-22-10-13(15)11-4-6-14(23-18(11)25)12-5-7-16(26(28)29)24-17(12)21/h4-10H,1-3H3.
What are the key properties of tert-butyl 11-(2-fluoro-6-nitro-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-(2-fluoro-6-nitro-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 409.38 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2-fluoro-6-nitro-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 155792263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).