2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

C21H14F2N3O+ — CID 153464413

IUPAC2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccccc2nc[n+]1C
InChIInChI=1S/C21H14F2N3O/c1-11-7-8-13-18-14(22)9-16(23)25-21(18)27-20(13)17(11)19-12-5-3-4-6-15(12)24-10-26(19)2/h3-10H,1-2H3/q+1
InChIKeyGIFNRWZEYJRUCQ-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.61
Rot. Bonds1

About 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464413) has the molecular formula C21H14F2N3O+ and a molecular weight of 362.36 g/mol. Its IUPAC name is 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464413
Molecular FormulaC21H14F2N3O+
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccccc2nc[n+]1C
InChIInChI=1S/C21H14F2N3O/c1-11-7-8-13-18-14(22)9-16(23)25-21(18)27-20(13)17(11)19-12-5-3-4-6-15(12)24-10-26(19)2/h3-10H,1-2H3/q+1
InChIKeyGIFNRWZEYJRUCQ-UHFFFAOYSA-N
XLogP4.61
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464743
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium
CID 153464465
3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822430
7,8-dimethyl-6-(3-methylquinazolin-3-ium-4-yl)dibenzofuran-3-carbonitrile
CID 170251676
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
3-methyl-4-(2-methylnaphthalen-1-yl)benzo[h]quinazolin-3-ium
CID 176812281
2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464847
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 153464799

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464413) is 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1c2ccccc2nc[n+]1C.
What is the InChIKey of 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is GIFNRWZEYJRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N3O/c1-11-7-8-13-18-14(22)9-16(23)25-21(18)27-20(13)17(11)19-12-5-3-4-6-15(12)24-10-26(19)2/h3-10H,1-2H3/q+1.
What are the key properties of 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 362.36 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).