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

C20H16FN5O4 — CID 155792282

IUPACtert-butyl 11-(2-fluoro-6-nitro-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(-c3cc(F)nc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C20H16FN5O4/c1-20(2,3)30-19(27)25-15-6-7-22-10-13(15)12-4-5-14(23-18(12)25)11-8-16(21)24-17(9-11)26(28)29/h4-10H,1-3H3
InChIKeyPBDAWLROFYHMRV-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 11-(2-fluoro-6-nitro-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-fluoro-6-nitro-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 155792282) 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-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-fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID155792282
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 11-(2-fluoro-6-nitro-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(-c3cc(F)nc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C20H16FN5O4/c1-20(2,3)30-19(27)25-15-6-7-22-10-13(15)12-4-5-14(23-18(12)25)11-8-16(21)24-17(9-11)26(28)29/h4-10H,1-3H3
InChIKeyPBDAWLROFYHMRV-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'}

Analyze tert-butyl 11-(2-fluoro-6-nitro-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

tert-butyl 11-(5-fluoro-2-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 155792286
tert-butyl 11-(2-methyl-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 145446375
trimethyl-[4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2-pyridinyl]azanium
CID 153328709
tert-butyl 11-chloro-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
CID 118010769
bis(tert-butyl 11-(6-bromo-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate);2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159321490
6-fluoro-N,N-dimethyl-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)pyridin-2-amine
CID 139367383
tert-butyl N-methyl-N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
CID 123197257
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 7-[6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole-5-carboxylate
CID 134481685
tert-butyl pyrido[2,3-b]indole-9-carboxylate
CID 141177264
2-nitro-5-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)benzonitrile
CID 155792283
tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 160640988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2-fluoro-6-nitro-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-fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 155792282) is tert-butyl 11-(2-fluoro-6-nitro-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-fluoro-6-nitro-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-fluoro-6-nitro-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(-c3cc(F)nc([N+](=O)[O-])c3)nc21.
What is the InChIKey of tert-butyl 11-(2-fluoro-6-nitro-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 PBDAWLROFYHMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-20(2,3)30-19(27)25-15-6-7-22-10-13(15)12-4-5-14(23-18(12)25)11-8-16(21)24-17(9-11)26(28)29/h4-10H,1-3H3.
What are the key properties of tert-butyl 11-(2-fluoro-6-nitro-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-fluoro-6-nitro-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 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-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 155792282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).