2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine

C21H19F2N3O3 — CID 134180505

IUPAC2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine
SMILESCNCCOc1ccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc2c1
InChIInChI=1S/C21H19F2N3O3/c1-12-7-15(20-16(8-12)26-19(11-25-20)29-21(22)23)18-10-13-9-14(27-6-5-24-2)3-4-17(13)28-18/h3-4,7-11,21,24H,5-6H2,1-2H3
InChIKeyYSMVHHFYVCIXGM-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.55
Rot. Bonds7

About 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine

2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine (PubChem CID 134180505) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine
PubChem CID134180505
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine
SMILESCNCCOc1ccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc2c1
InChIInChI=1S/C21H19F2N3O3/c1-12-7-15(20-16(8-12)26-19(11-25-20)29-21(22)23)18-10-13-9-14(27-6-5-24-2)3-4-17(13)28-18/h3-4,7-11,21,24H,5-6H2,1-2H3
InChIKeyYSMVHHFYVCIXGM-UHFFFAOYSA-N
XLogP4.55
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine (CID 134180505) is 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine is CNCCOc1ccc2oc(-c3cc(C)cc4nc(OC(F)F)cnc34)cc2c1.
What is the InChIKey of 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine?
The InChIKey is YSMVHHFYVCIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-12-7-15(20-16(8-12)26-19(11-25-20)29-21(22)23)18-10-13-9-14(27-6-5-24-2)3-4-17(13)28-18/h3-4,7-11,21,24H,5-6H2,1-2H3.
What are the key properties of 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine?
2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine has a molecular weight of 399.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-1-benzofuran-5-yl]oxy]-N-methylethanamine is sourced from PubChem (CID 134180505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).