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

C23H29FN4O4 — CID 171098555

IUPACtert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC[C@]12C[C@@H](O)CN1c1cc(-c3cccc(F)c3OC)nnc1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29FN4O4/c1-6-23-11-14(29)12-28(23)18-10-17(15-8-7-9-16(24)19(15)31-5)25-26-20(18)27(13-23)21(30)32-22(2,3)4/h7-10,14,29H,6,11-13H2,1-5H3/t14-,23-/m1/s1
InChIKeyKEJQVBJPSFZWRB-QKFKETGDSA-N
MW444.51 g/mol
LogP3.77
Rot. Bonds3

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

tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (PubChem CID 171098555) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-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)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
PubChem CID171098555
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nametert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
SMILESCC[C@]12C[C@@H](O)CN1c1cc(-c3cccc(F)c3OC)nnc1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29FN4O4/c1-6-23-11-14(29)12-28(23)18-10-17(15-8-7-9-16(24)19(15)31-5)25-26-20(18)27(13-23)21(30)32-22(2,3)4/h7-10,14,29H,6,11-13H2,1-5H3/t14-,23-/m1/s1
InChIKeyKEJQVBJPSFZWRB-QKFKETGDSA-N
XLogP3.77
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-(3-fluoro-2-methoxyphenyl)-10-(fluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 170330113
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
tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235
tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 170336871
tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 170330122
tert-butyl (4R,6R)-12-chloro-6-methyl-4-phenylmethoxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098175
tert-butyl 5-(4,4-dimethoxybutyl)-3-[(3-fluoro-2-methoxyphenyl)carbamoyl]-2,4-dioxopiperidine-1-carboxylate
CID 170306810
tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate
CID 161322481
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl 4-[6-(3-fluoro-2-hydroxyphenyl)-3-(propylamino)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
CID 168896649
tert-butyl (4R,6S)-12-chloro-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate
CID 171098381
tert-butyl 4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidine-1-carboxylate
CID 168896586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-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)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate (CID 171098555) is tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-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)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-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)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is CC[C@]12C[C@@H](O)CN1c1cc(-c3cccc(F)c3OC)nnc1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
The InChIKey is KEJQVBJPSFZWRB-QKFKETGDSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-6-23-11-14(29)12-28(23)18-10-17(15-8-7-9-16(24)19(15)31-5)25-26-20(18)27(13-23)21(30)32-22(2,3)4/h7-10,14,29H,6,11-13H2,1-5H3/t14-,23-/m1/s1.
What are the key properties of tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate?
tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,6R)-6-ethyl-12-(3-fluoro-2-methoxyphenyl)-4-hydroxy-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-8-carboxylate is sourced from PubChem (CID 171098555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).