1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C25H29FN2O3 — CID 146340990

IUPAC1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCCCC1CCOC1C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C25H29FN2O3/c1-4-5-19-12-13-31-24(19)25(30)27-15-16(2)28(17(3)29)22-11-8-20(14-23(22)27)18-6-9-21(26)10-7-18/h6-11,14,16,19,24H,4-5,12-13,15H2,1-3H3/t16-,19?,24?/m0/s1
InChIKeyJSRFXCSAEOPRSC-YTXIBPJBSA-N
MW424.52 g/mol
LogP4.79
Rot. Bonds4

About 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 146340990) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID146340990
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCCCC1CCOC1C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C25H29FN2O3/c1-4-5-19-12-13-31-24(19)25(30)27-15-16(2)28(17(3)29)22-11-8-20(14-23(22)27)18-6-9-21(26)10-7-18/h6-11,14,16,19,24H,4-5,12-13,15H2,1-3H3/t16-,19?,24?/m0/s1
InChIKeyJSRFXCSAEOPRSC-YTXIBPJBSA-N
XLogP4.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 146340990) is 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is CCCC1CCOC1C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is JSRFXCSAEOPRSC-YTXIBPJBSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-4-5-19-12-13-31-24(19)25(30)27-15-16(2)28(17(3)29)22-11-8-20(14-23(22)27)18-6-9-21(26)10-7-18/h6-11,14,16,19,24H,4-5,12-13,15H2,1-3H3/t16-,19?,24?/m0/s1.
What are the key properties of 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 424.52 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(4-fluorophenyl)-2-methyl-4-(3-propyloxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 146340990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).