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

C20H26F2N2O2 — CID 90058216

IUPAC3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3CCC[C@@H]3C(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C20H26F2N2O2/c1-26-14-10-11-16-18(12-14)24-20(25)17(23-16)9-4-2-3-6-13-7-5-8-15(13)19(21)22/h10-13,15,19H,2-9H2,1H3,(H,24,25)/t13-,15+/m1/s1
InChIKeyUMWFMVURKBZTCR-HIFRSBDPSA-N
MW364.44 g/mol
LogP4.72
Rot. Bonds8

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

3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (PubChem CID 90058216) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
PubChem CID90058216
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(CCCCC[C@@H]3CCC[C@@H]3C(F)F)c(=O)[nH]c2c1
InChIInChI=1S/C20H26F2N2O2/c1-26-14-10-11-16-18(12-14)24-20(25)17(23-16)9-4-2-3-6-13-7-5-8-15(13)19(21)22/h10-13,15,19H,2-9H2,1H3,(H,24,25)/t13-,15+/m1/s1
InChIKeyUMWFMVURKBZTCR-HIFRSBDPSA-N
XLogP4.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.72
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-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one (CID 90058216) is 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(CCCCC[C@@H]3CCC[C@@H]3C(F)F)c(=O)[nH]c2c1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is UMWFMVURKBZTCR-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-26-14-10-11-16-18(12-14)24-20(25)17(23-16)9-4-2-3-6-13-7-5-8-15(13)19(21)22/h10-13,15,19H,2-9H2,1H3,(H,24,25)/t13-,15+/m1/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one?
3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 364.44 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(difluoromethyl)cyclopentyl]pentyl]-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 90058216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).