7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one

C20H25F3N2O2 — CID 90058213

IUPAC7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3CCC[C@@H]3C(F)(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C20H25F3N2O2/c1-27-14-10-11-16-18(12-14)25-19(26)17(24-16)9-4-2-3-6-13-7-5-8-15(13)20(21,22)23/h10-13,15H,2-9H2,1H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyMWBZSSUSAZZQIU-HIFRSBDPSA-N
MW382.43 g/mol
LogP5.01
Rot. Bonds7

About 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one

7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one (PubChem CID 90058213) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one
PubChem CID90058213
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3CCC[C@@H]3C(F)(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C20H25F3N2O2/c1-27-14-10-11-16-18(12-14)25-19(26)17(24-16)9-4-2-3-6-13-7-5-8-15(13)20(21,22)23/h10-13,15H,2-9H2,1H3,(H,25,26)/t13-,15+/m1/s1
InChIKeyMWBZSSUSAZZQIU-HIFRSBDPSA-N
XLogP5.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.01
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 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one (CID 90058213) is 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one is COc1ccc2nc(CCCCC[C@@H]3CCC[C@@H]3C(F)(F)F)c(=O)[nH]c2c1.
What is the InChIKey of 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one?
The InChIKey is MWBZSSUSAZZQIU-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-27-14-10-11-16-18(12-14)25-19(26)17(24-16)9-4-2-3-6-13-7-5-8-15(13)20(21,22)23/h10-13,15H,2-9H2,1H3,(H,25,26)/t13-,15+/m1/s1.
What are the key properties of 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one?
7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one has a molecular weight of 382.43 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[5-[(1R,2S)-2-(trifluoromethyl)cyclopentyl]pentyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 90058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).