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

C23H38FN5O3 — CID 140684649

IUPAC(5-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CNCC(F)C2)C[C@@H]1C
InChIInChI=1S/C23H38FN5O3/c1-14-12-27(23(31)32-20-8-18(24)10-25-11-20)22-7-16(3-6-21(22)29(14)15(2)30)17-9-26-28(13-17)19-4-5-19/h14,16-22,25-26H,3-13H2,1-2H3/t14-,16?,17?,18?,20?,21?,22?/m0/s1
InChIKeyHBXXJBHTQSDPHA-PSQWSSQHSA-N
MW451.59 g/mol
LogP1.51
Rot. Bonds3

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

(5-fluoropiperidin-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 140684649) has the molecular formula C23H38FN5O3 and a molecular weight of 451.59 g/mol. Its IUPAC name is (5-fluoropiperidin-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-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684649
Molecular FormulaC23H38FN5O3
Molecular Weight451.59 g/mol
Exact Mass451.30
IUPAC Name(5-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CNCC(F)C2)C[C@@H]1C
InChIInChI=1S/C23H38FN5O3/c1-14-12-27(23(31)32-20-8-18(24)10-25-11-20)22-7-16(3-6-21(22)29(14)15(2)30)17-9-26-28(13-17)19-4-5-19/h14,16-22,25-26H,3-13H2,1-2H3/t14-,16?,17?,18?,20?,21?,22?/m0/s1
InChIKeyHBXXJBHTQSDPHA-PSQWSSQHSA-N
XLogP1.51
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-fluoropiperidin-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-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684649) is (5-fluoropiperidin-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-fluoropiperidin-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-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2CNCC(F)C2)C[C@@H]1C.
What is the InChIKey of (5-fluoropiperidin-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 HBXXJBHTQSDPHA-PSQWSSQHSA-N. The full InChI is InChI=1S/C23H38FN5O3/c1-14-12-27(23(31)32-20-8-18(24)10-25-11-20)22-7-16(3-6-21(22)29(14)15(2)30)17-9-26-28(13-17)19-4-5-19/h14,16-22,25-26H,3-13H2,1-2H3/t14-,16?,17?,18?,20?,21?,22?/m0/s1.
What are the key properties of (5-fluoropiperidin-3-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(5-fluoropiperidin-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 451.59 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoropiperidin-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 140684649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).