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

C24H38F2N4O3 — CID 140684330

IUPAC(2,5-difluorocyclohexyl) (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)OC2CC(F)CCC2F)C[C@@H]1C
InChIInChI=1S/C24H38F2N4O3/c1-14-12-28(24(32)33-23-10-18(25)4-7-20(23)26)22-9-16(3-8-21(22)30(14)15(2)31)17-11-27-29(13-17)19-5-6-19/h14,16-23,27H,3-13H2,1-2H3/t14-,16?,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyJWFMBMVUEOXHMM-YMJDIPFJSA-N
MW468.59 g/mol
LogP3.04
Rot. Bonds3

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

(2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684330) has the molecular formula C24H38F2N4O3 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2,5-difluorocyclohexyl) (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(2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684330
Molecular FormulaC24H38F2N4O3
Molecular Weight468.59 g/mol
Exact Mass468.29
IUPAC Name(2,5-difluorocyclohexyl) (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)OC2CC(F)CCC2F)C[C@@H]1C
InChIInChI=1S/C24H38F2N4O3/c1-14-12-28(24(32)33-23-10-18(25)4-7-20(23)26)22-9-16(3-8-21(22)30(14)15(2)31)17-11-27-29(13-17)19-5-6-19/h14,16-23,27H,3-13H2,1-2H3/t14-,16?,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyJWFMBMVUEOXHMM-YMJDIPFJSA-N
XLogP3.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2,5-difluorocyclohexyl) (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 (2,5-difluorocyclohexyl) (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 (2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684330) is (2,5-difluorocyclohexyl) (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 (2,5-difluorocyclohexyl) (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 (2,5-difluorocyclohexyl) (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)OC2CC(F)CCC2F)C[C@@H]1C.
What is the InChIKey of (2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is JWFMBMVUEOXHMM-YMJDIPFJSA-N. The full InChI is InChI=1S/C24H38F2N4O3/c1-14-12-28(24(32)33-23-10-18(25)4-7-20(23)26)22-9-16(3-8-21(22)30(14)15(2)31)17-11-27-29(13-17)19-5-6-19/h14,16-23,27H,3-13H2,1-2H3/t14-,16?,17?,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of (2,5-difluorocyclohexyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(2,5-difluorocyclohexyl) (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 468.59 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorocyclohexyl) (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 140684330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).