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

C24H37FN2O4S — CID 153447136

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(=O)(=O)C4CC4)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C24H37FN2O4S/c1-14-13-26(24(29)16-3-4-16)22-11-17(6-10-21(22)27(14)15(2)28)18-5-9-20(25)23(12-18)32(30,31)19-7-8-19/h14,16-23H,3-13H2,1-2H3/t14-,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyPZUPARSFTLVSTJ-ORQKRQAOSA-N
MW468.64 g/mol
LogP3.10
Rot. Bonds4

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

1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 153447136) has the molecular formula C24H37FN2O4S and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID153447136
Molecular FormulaC24H37FN2O4S
Molecular Weight468.64 g/mol
Exact Mass468.25
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(=O)(=O)C4CC4)C3)CC2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C24H37FN2O4S/c1-14-13-26(24(29)16-3-4-16)22-11-17(6-10-21(22)27(14)15(2)28)18-5-9-20(25)23(12-18)32(30,31)19-7-8-19/h14,16-23H,3-13H2,1-2H3/t14-,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyPZUPARSFTLVSTJ-ORQKRQAOSA-N
XLogP3.10
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-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-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 153447136) is 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-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-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(F)C(S(=O)(=O)C4CC4)C3)CC2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is PZUPARSFTLVSTJ-ORQKRQAOSA-N. The full InChI is InChI=1S/C24H37FN2O4S/c1-14-13-26(24(29)16-3-4-16)22-11-17(6-10-21(22)27(14)15(2)28)18-5-9-20(25)23(12-18)32(30,31)19-7-8-19/h14,16-23H,3-13H2,1-2H3/t14-,17?,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 468.64 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 153447136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).