3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one

C20H23F3N2O2 — CID 129058004

IUPAC3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(OC(F)(F)F)ccc2nc1CCCCC[C@H]1CCC2CC21
InChIInChI=1S/C20H23F3N2O2/c21-20(22,23)27-14-8-9-16-18(11-14)25-19(26)17(24-16)5-3-1-2-4-12-6-7-13-10-15(12)13/h8-9,11-13,15H,1-7,10H2,(H,25,26)/t12-,13?,15?/m0/s1
InChIKeyYOGXIAYQBMXBGU-OPFPJEHXSA-N
MW380.41 g/mol
LogP4.97
Rot. Bonds7

About 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one

3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one (PubChem CID 129058004) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one
PubChem CID129058004
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(OC(F)(F)F)ccc2nc1CCCCC[C@H]1CCC2CC21
InChIInChI=1S/C20H23F3N2O2/c21-20(22,23)27-14-8-9-16-18(11-14)25-19(26)17(24-16)5-3-1-2-4-12-6-7-13-10-15(12)13/h8-9,11-13,15H,1-7,10H2,(H,25,26)/t12-,13?,15?/m0/s1
InChIKeyYOGXIAYQBMXBGU-OPFPJEHXSA-N
XLogP4.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one?
The IUPAC name of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one (CID 129058004) is 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one?
The canonical SMILES for 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one is O=c1[nH]c2cc(OC(F)(F)F)ccc2nc1CCCCC[C@H]1CCC2CC21.
What is the InChIKey of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one?
The InChIKey is YOGXIAYQBMXBGU-OPFPJEHXSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c21-20(22,23)27-14-8-9-16-18(11-14)25-19(26)17(24-16)5-3-1-2-4-12-6-7-13-10-15(12)13/h8-9,11-13,15H,1-7,10H2,(H,25,26)/t12-,13?,15?/m0/s1.
What are the key properties of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one?
3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one has a molecular weight of 380.41 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]pentyl]-7-(trifluoromethoxy)-1H-quinoxalin-2-one is sourced from PubChem (CID 129058004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).