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

C22H35FN2O3 — CID 140684510

IUPAC1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCCCC3F)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C22H35FN2O3/c1-14-13-24(22(27)21-8-5-11-28-21)20-12-16(17-6-3-4-7-18(17)23)9-10-19(20)25(14)15(2)26/h14,16-21H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyCWKJCIJEONRVKS-VOKXCIFESA-N
MW394.53 g/mol
LogP3.31
Rot. Bonds2

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

1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684510) has the molecular formula C22H35FN2O3 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684510
Molecular FormulaC22H35FN2O3
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCCCC3F)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C22H35FN2O3/c1-14-13-24(22(27)21-8-5-11-28-21)20-12-16(17-6-3-4-7-18(17)23)9-10-19(20)25(14)15(2)26/h14,16-21H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyCWKJCIJEONRVKS-VOKXCIFESA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-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)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684510) is 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCCCC3F)CC2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is CWKJCIJEONRVKS-VOKXCIFESA-N. The full InChI is InChI=1S/C22H35FN2O3/c1-14-13-24(22(27)21-8-5-11-28-21)20-12-16(17-6-3-4-7-18(17)23)9-10-19(20)25(14)15(2)26/h14,16-21H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 394.53 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(2-fluorocyclohexyl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).