(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C24H40FN5O4 — CID 140685069

IUPAC(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1NCC(F)CC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21
InChIInChI=1S/C24H40FN5O4/c1-14-12-28(24(32)34-22-9-18(25)11-26-23(22)33-3)21-8-16(4-7-20(21)30(14)15(2)31)17-10-27-29(13-17)19-5-6-19/h14,16-23,26-27H,4-13H2,1-3H3/t14-,16?,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyOBMYPFIMGRLDEG-YMJDIPFJSA-N
MW481.61 g/mol
LogP1.48
Rot. Bonds4

About (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140685069) has the molecular formula C24H40FN5O4 and a molecular weight of 481.61 g/mol. Its IUPAC name is (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140685069
Molecular FormulaC24H40FN5O4
Molecular Weight481.61 g/mol
Exact Mass481.31
IUPAC Name(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCOC1NCC(F)CC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21
InChIInChI=1S/C24H40FN5O4/c1-14-12-28(24(32)34-22-9-18(25)11-26-23(22)33-3)21-8-16(4-7-20(21)30(14)15(2)31)17-10-27-29(13-17)19-5-6-19/h14,16-23,26-27H,4-13H2,1-3H3/t14-,16?,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyOBMYPFIMGRLDEG-YMJDIPFJSA-N
XLogP1.48
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140685069) is (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is COC1NCC(F)CC1OC(=O)N1C[C@H](C)N(C(C)=O)C2CCC(C3CNN(C4CC4)C3)CC21.
What is the InChIKey of (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is OBMYPFIMGRLDEG-YMJDIPFJSA-N. The full InChI is InChI=1S/C24H40FN5O4/c1-14-12-28(24(32)34-22-9-18(25)11-26-23(22)33-3)21-8-16(4-7-20(21)30(14)15(2)31)17-10-27-29(13-17)19-5-6-19/h14,16-23,26-27H,4-13H2,1-3H3/t14-,16?,17?,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 481.61 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxypiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140685069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).