1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C20H32F2N4O2 — CID 140684385

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CNN(CC(F)F)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C20H32F2N4O2/c1-12-9-25(20(28)14-3-4-14)18-7-15(5-6-17(18)26(12)13(2)27)16-8-23-24(10-16)11-19(21)22/h12,14-19,23H,3-11H2,1-2H3/t12-,15?,16?,17?,18?/m0/s1
InChIKeyTUQXYFQSHIXRQV-ZGKZOAOMSA-N
MW398.50 g/mol
LogP1.71
Rot. Bonds4

About 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684385) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684385
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CNN(CC(F)F)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C20H32F2N4O2/c1-12-9-25(20(28)14-3-4-14)18-7-15(5-6-17(18)26(12)13(2)27)16-8-23-24(10-16)11-19(21)22/h12,14-19,23H,3-11H2,1-2H3/t12-,15?,16?,17?,18?/m0/s1
InChIKeyTUQXYFQSHIXRQV-ZGKZOAOMSA-N
XLogP1.71
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684385) is 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CNN(CC(F)F)C3)CC2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is TUQXYFQSHIXRQV-ZGKZOAOMSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-12-9-25(20(28)14-3-4-14)18-7-15(5-6-17(18)26(12)13(2)27)16-8-23-24(10-16)11-19(21)22/h12,14-19,23H,3-11H2,1-2H3/t12-,15?,16?,17?,18?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 398.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-[1-(2,2-difluoroethyl)pyrazolidin-4-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).