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

C22H27F2N5O3 — CID 170330113

IUPACtert-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
SMILESCOc1c(F)cccc1-c1cc2c(nn1)NCC1(CF)CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C22H27F2N5O3/c1-21(2,3)32-20(30)28-8-9-29-17-10-16(14-6-5-7-15(24)18(14)31-4)26-27-19(17)25-12-22(29,11-23)13-28/h5-7,10H,8-9,11-13H2,1-4H3,(H,25,27)
InChIKeyOGVIBLDKGWQGJI-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.48
Rot. Bonds3

About 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

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 (PubChem CID 170330113) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170330113
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Nametert-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
SMILESCOc1c(F)cccc1-c1cc2c(nn1)NCC1(CF)CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C22H27F2N5O3/c1-21(2,3)32-20(30)28-8-9-29-17-10-16(14-6-5-7-15(24)18(14)31-4)26-27-19(17)25-12-22(29,11-23)13-28/h5-7,10H,8-9,11-13H2,1-4H3,(H,25,27)
InChIKeyOGVIBLDKGWQGJI-UHFFFAOYSA-N
XLogP3.48
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 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 (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
tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate
CID 71068302
tert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166458517
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 171098206
methyl 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoropyridine-3-carboxylate
CID 171098392
tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 166459691
tert-butyl (9S,10S)-4-(2-hydroxyphenyl)-9-methyl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 176880418
tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235
[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate
CID 170336914
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(F)cccc1-c1cc2c(nn1)NCC1(CF)CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of 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?
The InChIKey is OGVIBLDKGWQGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-21(2,3)32-20(30)28-8-9-29-17-10-16(14-6-5-7-15(24)18(14)31-4)26-27-19(17)25-12-22(29,11-23)13-28/h5-7,10H,8-9,11-13H2,1-4H3,(H,25,27).
What are the key properties of 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?
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 has a molecular weight of 447.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170330113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).