3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one

C20H26F2N2O2 — CID 90058236

IUPAC3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)NC(=O)C(C(F)(F)CCCC[C@H]1CCC3CC31)N2
InChIInChI=1S/C20H26F2N2O2/c1-26-14-7-8-16-17(11-14)24-19(25)18(23-16)20(21,22)9-3-2-4-12-5-6-13-10-15(12)13/h7-8,11-13,15,18,23H,2-6,9-10H2,1H3,(H,24,25)/t12-,13?,15?,18?/m0/s1
InChIKeySSXXXBFWGFHJOD-DFRYQQFLSA-N
MW364.44 g/mol
LogP4.67
Rot. Bonds7

About 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one

3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 90058236) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID90058236
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)NC(=O)C(C(F)(F)CCCC[C@H]1CCC3CC31)N2
InChIInChI=1S/C20H26F2N2O2/c1-26-14-7-8-16-17(11-14)24-19(25)18(23-16)20(21,22)9-3-2-4-12-5-6-13-10-15(12)13/h7-8,11-13,15,18,23H,2-6,9-10H2,1H3,(H,24,25)/t12-,13?,15?,18?/m0/s1
InChIKeySSXXXBFWGFHJOD-DFRYQQFLSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one (CID 90058236) is 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one is COc1ccc2c(c1)NC(=O)C(C(F)(F)CCCC[C@H]1CCC3CC31)N2.
What is the InChIKey of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is SSXXXBFWGFHJOD-DFRYQQFLSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c1-26-14-7-8-16-17(11-14)24-19(25)18(23-16)20(21,22)9-3-2-4-12-5-6-13-10-15(12)13/h7-8,11-13,15,18,23H,2-6,9-10H2,1H3,(H,24,25)/t12-,13?,15?,18?/m0/s1.
What are the key properties of 3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
3-[5-[(2S)-2-bicyclo[3.1.0]hexanyl]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 364.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 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]-1,1-difluoropentyl]-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 90058236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).