3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one

C17H20F2N2O2 — CID 90058145

IUPAC3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCCC3CC3)c(=O)[nH]c2c1
InChIInChI=1S/C17H20F2N2O2/c1-23-12-7-8-13-14(10-12)21-16(22)15(20-13)17(18,19)9-3-2-4-11-5-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,21,22)
InChIKeyCSSLHBLHUHCLPY-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.99
Rot. Bonds7

About 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one

3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one (PubChem CID 90058145) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one
PubChem CID90058145
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one
SMILESCOc1ccc2nc(C(F)(F)CCCCC3CC3)c(=O)[nH]c2c1
InChIInChI=1S/C17H20F2N2O2/c1-23-12-7-8-13-14(10-12)21-16(22)15(20-13)17(18,19)9-3-2-4-11-5-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,21,22)
InChIKeyCSSLHBLHUHCLPY-UHFFFAOYSA-N
XLogP3.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.99
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-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one (CID 90058145) is 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one is COc1ccc2nc(C(F)(F)CCCCC3CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is CSSLHBLHUHCLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-23-12-7-8-13-14(10-12)21-16(22)15(20-13)17(18,19)9-3-2-4-11-5-6-11/h7-8,10-11H,2-6,9H2,1H3,(H,21,22).
What are the key properties of 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one?
3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1,1-difluoropentyl)-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 90058145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).