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

C24H39FN4O3 — CID 140684613

IUPAC(3-fluorocyclohexyl) (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)OC2CCCC(F)C2)C[C@@H]1C
InChIInChI=1S/C24H39FN4O3/c1-15-13-27(24(31)32-21-5-3-4-19(25)11-21)23-10-17(6-9-22(23)29(15)16(2)30)18-12-26-28(14-18)20-7-8-20/h15,17-23,26H,3-14H2,1-2H3/t15-,17?,18?,19?,21?,22?,23?/m0/s1
InChIKeyHFZSDOSRAVIMTG-ZVNLHYIESA-N
MW450.60 g/mol
LogP3.09
Rot. Bonds3

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

(3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684613) has the molecular formula C24H39FN4O3 and a molecular weight of 450.60 g/mol. Its IUPAC name is (3-fluorocyclohexyl) (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(3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684613
Molecular FormulaC24H39FN4O3
Molecular Weight450.60 g/mol
Exact Mass450.30
IUPAC Name(3-fluorocyclohexyl) (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)OC2CCCC(F)C2)C[C@@H]1C
InChIInChI=1S/C24H39FN4O3/c1-15-13-27(24(31)32-21-5-3-4-19(25)11-21)23-10-17(6-9-22(23)29(15)16(2)30)18-12-26-28(14-18)20-7-8-20/h15,17-23,26H,3-14H2,1-2H3/t15-,17?,18?,19?,21?,22?,23?/m0/s1
InChIKeyHFZSDOSRAVIMTG-ZVNLHYIESA-N
XLogP3.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-fluorocyclohexyl) (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 (3-fluorocyclohexyl) (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 (3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684613) is (3-fluorocyclohexyl) (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 (3-fluorocyclohexyl) (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 (3-fluorocyclohexyl) (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)OC2CCCC(F)C2)C[C@@H]1C.
What is the InChIKey of (3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HFZSDOSRAVIMTG-ZVNLHYIESA-N. The full InChI is InChI=1S/C24H39FN4O3/c1-15-13-27(24(31)32-21-5-3-4-19(25)11-21)23-10-17(6-9-22(23)29(15)16(2)30)18-12-26-28(14-18)20-7-8-20/h15,17-23,26H,3-14H2,1-2H3/t15-,17?,18?,19?,21?,22?,23?/m0/s1.
What are the key properties of (3-fluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(3-fluorocyclohexyl) (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 450.60 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorocyclohexyl) (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 140684613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).