tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

C49H50F2N6O6 — CID 123772979

IUPACtert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)OCc1cc(F)ccc1-c1ccccc1C(C)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C49H50F2N6O6/c1-31(37-10-6-8-12-39(37)33-14-16-35(50)17-15-33)57-30-53-26-44(57)47(59)62-28-34-24-36(51)18-19-40(34)41-13-9-7-11-38(41)32(2)56-29-52-25-43(56)46(58)54-21-20-42-45(27-54)61-23-22-55(42)48(60)63-49(3,4)5/h6-19,24-26,29-32,42,45H,20-23,27-28H2,1-5H3
InChIKeyAJDDJSPCIVATRJ-UHFFFAOYSA-N
MW856.97 g/mol
LogP9.12
Rot. Bonds10

About tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 123772979) has the molecular formula C49H50F2N6O6 and a molecular weight of 856.97 g/mol. Its IUPAC name is tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID123772979
Molecular FormulaC49H50F2N6O6
Molecular Weight856.97 g/mol
Exact Mass856.38
IUPAC Nametert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)OCc1cc(F)ccc1-c1ccccc1C(C)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C49H50F2N6O6/c1-31(37-10-6-8-12-39(37)33-14-16-35(50)17-15-33)57-30-53-26-44(57)47(59)62-28-34-24-36(51)18-19-40(34)41-13-9-7-11-38(41)32(2)56-29-52-25-43(56)46(58)54-21-20-42-45(27-54)61-23-22-55(42)48(60)63-49(3,4)5/h6-19,24-26,29-32,42,45H,20-23,27-28H2,1-5H3
InChIKeyAJDDJSPCIVATRJ-UHFFFAOYSA-N
XLogP9.12
TPSA121.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate with MolForge

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Related Compounds

3-[(3S,4S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one
CID 90469641
3-(7-ethyl-9,11-difluoro-7-methyl-2-pentyl-6H-benzo[a]quinolizin-5-ium-6-yl)-5,6-dimethyl-3H-imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91803530
tert-butyl (4aR,8aR)-6-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 121288195
tert-butyl (4aR,8aR)-6-[3-[(1S)-1-[2-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 121288205
tert-butyl 6-[3-[1-[2-(2-fluoropropan-2-yl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123143160
[5-Fluoro-2-[2-[1-[2-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-4,5-dihydroazepin-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate
CID 123168837
tert-butyl 6-[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123403365
[5-Fluoro-2-[2-[1-[5-[4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]imidazol-1-yl]ethyl]phenyl]phenyl]methyl 3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carboxylate
CID 123898479
3-[1-[3-[[2-(4-Fluorophenyl)phenyl]methyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one
CID 123949987
3-[(3S)-1-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]-3-methoxypiperidin-4-yl]-1,3-oxazolidin-2-one
CID 134546113
[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-[4-[3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]methanone
CID 134546115
[3-[(1S)-1-[2-[4-[3-[(1S)-1-[5-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine-6-carbonyl]imidazol-1-yl]ethyl]-4-(3-fluorophenyl)phenyl]-3,5-difluorophenyl]phenyl]ethyl]imidazol-4-yl]-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]methanone
CID 149061245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 123772979) is tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is CC(c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)OCc1cc(F)ccc1-c1ccccc1C(C)n1cncc1C(=O)N1CCC2C(C1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is AJDDJSPCIVATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N6O6/c1-31(37-10-6-8-12-39(37)33-14-16-35(50)17-15-33)57-30-53-26-44(57)47(59)62-28-34-24-36(51)18-19-40(34)41-13-9-7-11-38(41)32(2)56-29-52-25-43(56)46(58)54-21-20-42-45(27-54)61-23-22-55(42)48(60)63-49(3,4)5/h6-19,24-26,29-32,42,45H,20-23,27-28H2,1-5H3.
What are the key properties of tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate?
tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 856.97 g/mol, XLogP of 9.12, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[1-[2-[4-fluoro-2-[[3-[1-[2-(4-fluorophenyl)phenyl]ethyl]imidazole-4-carbonyl]oxymethyl]phenyl]phenyl]ethyl]imidazole-4-carbonyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 123772979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).