tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

C21H22FN5O3 — CID 171098212

IUPACtert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C#N)CN2c2cc(-c3cccc(F)c3O)nnc21
InChIInChI=1S/C21H22FN5O3/c1-21(2,3)30-20(29)27-11-13-7-12(9-23)10-26(13)17-8-16(24-25-19(17)27)14-5-4-6-15(22)18(14)28/h4-6,8,12-13,28H,7,10-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyJOJZJGKSIVOABB-QWHCGFSZSA-N
MW411.44 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate

tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (PubChem CID 171098212) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
PubChem CID171098212
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Nametert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C#N)CN2c2cc(-c3cccc(F)c3O)nnc21
InChIInChI=1S/C21H22FN5O3/c1-21(2,3)30-20(29)27-11-13-7-12(9-23)10-26(13)17-8-16(24-25-19(17)27)14-5-4-6-15(22)18(14)28/h4-6,8,12-13,28H,7,10-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyJOJZJGKSIVOABB-QWHCGFSZSA-N
XLogP3.46
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The IUPAC name of tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (CID 171098212) is tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The canonical SMILES for tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C#N)CN2c2cc(-c3cccc(F)c3O)nnc21.
What is the InChIKey of tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The InChIKey is JOJZJGKSIVOABB-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-21(2,3)30-20(29)27-11-13-7-12(9-23)10-26(13)17-8-16(24-25-19(17)27)14-5-4-6-15(22)18(14)28/h4-6,8,12-13,28H,7,10-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,6R)-4-cyano-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is sourced from PubChem (CID 171098212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).