tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

C46H64F2N8O7 — CID 159113943

About tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 159113943) has the molecular formula C46H64F2N8O7 and a molecular weight of 879.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 159113943
• Molecular Formula: C46H64F2N8O7
• Molecular Weight: 879.06 g/mol
• Exact Mass: 878.49
• IUPAC Name: tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: C[C@H](c1ccc(F)cc1)n1cncc1C(CO)N1CCN(C(=O)OC(C)(C)C)CC1CO.C[C@H](c1ccc(F)cc1)n1cncc1C1COCC2CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C23H33FN4O4.C23H31FN4O3/c1-16(17-5-7-18(24)8-6-17)28-15-25-11-20(28)21(14-30)27-10-9-26(12-19(27)13-29)22(31)32-23(2,3)4;1-16(17-5-7-18(24)8-6-17)28-15-25-11-20(28)21-14-30-13-19-12-26(9-10-27(19)21)22(29)31-23(2,3)4/h5-8,11,15-16,19,21,29-30H,9-10,12-14H2,1-4H3;5-8,11,15-16,19,21H,9-10,12-14H2,1-4H3/t2*16-,19?,21?/m11/s1
• InChIKey: KEVPSTXALNRIPO-PIVYNCTNSA-N
• XLogP: 6.20
• TPSA: 150.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 159113943) is tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is C[C@H](c1ccc(F)cc1)n1cncc1C(CO)N1CCN(C(=O)OC(C)(C)C)CC1CO.C[C@H](c1ccc(F)cc1)n1cncc1C1COCC2CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is KEVPSTXALNRIPO-PIVYNCTNSA-N. The full InChI is InChI=1S/C23H33FN4O4.C23H31FN4O3/c1-16(17-5-7-18(24)8-6-17)28-15-25-11-20(28)21(14-30)27-10-9-26(12-19(27)13-29)22(31)32-23(2,3)4;1-16(17-5-7-18(24)8-6-17)28-15-25-11-20(28)21-14-30-13-19-12-26(9-10-27(19)21)22(29)31-23(2,3)4/h5-8,11,15-16,19,21,29-30H,9-10,12-14H2,1-4H3;5-8,11,15-16,19,21H,9-10,12-14H2,1-4H3/t2*16-,19?,21?/m11/s1.

What are the key properties of tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate?

tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 879.06 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;tert-butyl 4-[1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]-2-hydroxyethyl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 159113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).