3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one

C19H26F2N2O2 — CID 90058139

IUPAC3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)NC(=O)C(C(F)(F)CCCCC1CCCC1)N2
InChIInChI=1S/C19H26F2N2O2/c1-25-14-9-10-15-16(12-14)23-18(24)17(22-15)19(20,21)11-5-4-8-13-6-2-3-7-13/h9-10,12-13,17,22H,2-8,11H2,1H3,(H,23,24)
InChIKeyBLPQSWXPSQMIBA-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.81
Rot. Bonds7

About 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one

3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 90058139) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID90058139
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)NC(=O)C(C(F)(F)CCCCC1CCCC1)N2
InChIInChI=1S/C19H26F2N2O2/c1-25-14-9-10-15-16(12-14)23-18(24)17(22-15)19(20,21)11-5-4-8-13-6-2-3-7-13/h9-10,12-13,17,22H,2-8,11H2,1H3,(H,23,24)
InChIKeyBLPQSWXPSQMIBA-UHFFFAOYSA-N
XLogP4.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.81
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-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one (CID 90058139) is 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one is COc1ccc2c(c1)NC(=O)C(C(F)(F)CCCCC1CCCC1)N2.
What is the InChIKey of 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is BLPQSWXPSQMIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-25-14-9-10-15-16(12-14)23-18(24)17(22-15)19(20,21)11-5-4-8-13-6-2-3-7-13/h9-10,12-13,17,22H,2-8,11H2,1H3,(H,23,24).
What are the key properties of 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one?
3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 352.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopentyl-1,1-difluoropentyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 90058139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).