[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate

C32H40BrF3N4O4 — CID 166116129

IUPAC[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C32H40BrF3N4O4/c1-20(42-5)29-26(13-23(15-37-29)39-9-8-38-10-11-43-17-24(38)16-39)30-27(14-31(3,4)19-44-21(2)41)25-12-22(33)6-7-28(25)40(30)18-32(34,35)36/h6-7,12-13,15,20,24H,8-11,14,16-19H2,1-5H3/t20-,24-/m0/s1
InChIKeyWTQBLVUAOFPVRV-RDPSFJRHSA-N
MW681.59 g/mol
LogP6.39
Rot. Bonds9

About [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166116129) has the molecular formula C32H40BrF3N4O4 and a molecular weight of 681.59 g/mol. Its IUPAC name is [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
PubChem CID166116129
Molecular FormulaC32H40BrF3N4O4
Molecular Weight681.59 g/mol
Exact Mass680.22
IUPAC Name[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate
SMILESCO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C32H40BrF3N4O4/c1-20(42-5)29-26(13-23(15-37-29)39-9-8-38-10-11-43-17-24(38)16-39)30-27(14-31(3,4)19-44-21(2)41)25-12-22(33)6-7-28(25)40(30)18-32(34,35)36/h6-7,12-13,15,20,24H,8-11,14,16-19H2,1-5H3/t20-,24-/m0/s1
InChIKeyWTQBLVUAOFPVRV-RDPSFJRHSA-N
XLogP6.39
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166116129) is [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is CO[C@@H](C)c1ncc(N2CCN3CCOC[C@@H]3C2)cc1-c1c(CC(C)(C)COC(C)=O)c2cc(Br)ccc2n1CC(F)(F)F.
What is the InChIKey of [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
The InChIKey is WTQBLVUAOFPVRV-RDPSFJRHSA-N. The full InChI is InChI=1S/C32H40BrF3N4O4/c1-20(42-5)29-26(13-23(15-37-29)39-9-8-38-10-11-43-17-24(38)16-39)30-27(14-31(3,4)19-44-21(2)41)25-12-22(33)6-7-28(25)40(30)18-32(34,35)36/h6-7,12-13,15,20,24H,8-11,14,16-19H2,1-5H3/t20-,24-/m0/s1.
What are the key properties of [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate?
[3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 681.59 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[5-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-bromo-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166116129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).