2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

C22H16F2N3O+ — CID 153464388

IUPAC2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccccc2nc[n+]1C
InChIInChI=1S/C22H16F2N3O/c1-11-12(2)19(24)18-14-8-9-16(23)26-22(14)28-21(18)17(11)20-13-6-4-5-7-15(13)25-10-27(20)3/h4-10H,1-3H3/q+1
InChIKeyLSJOHCJWMNIUDZ-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.92
Rot. Bonds1

About 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464388) has the molecular formula C22H16F2N3O+ and a molecular weight of 376.39 g/mol. Its IUPAC name is 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464388
Molecular FormulaC22H16F2N3O+
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccccc2nc[n+]1C
InChIInChI=1S/C22H16F2N3O/c1-11-12(2)19(24)18-14-8-9-16(23)26-22(14)28-21(18)17(11)20-13-6-4-5-7-15(13)25-10-27(20)3/h4-10H,1-3H3/q+1
InChIKeyLSJOHCJWMNIUDZ-UHFFFAOYSA-N
XLogP4.92
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.92
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 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

2-[4-(6-dibenzofuran-1-ylpyrimidin-4-yl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 49792765
8-Methoxy-6-(7-methoxyquinazolin-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 172443354
5-[5-[cyclopropyl(pyrido[4,3-d]pyrimidin-2-yl)carbamoyl]-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67407381
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996483
4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997597
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997783
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68999057
7-(4-Dibenzofuran-4-ylquinazolin-2-yl)-10-fluorobenzo[c]carbazole
CID 71109047
6-(1-Benzofuran-3-yl)-3-fluoro-5-pyridin-3-ylpyrido[2,3-f]quinazoline
CID 89891088
8-[4-(4-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138339
8-[4-(3-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138341
8-[3-(2,4-Difluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138355

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464388) is 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccccc2nc[n+]1C.
What is the InChIKey of 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is LSJOHCJWMNIUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N3O/c1-11-12(2)19(24)18-14-8-9-16(23)26-22(14)28-21(18)17(11)20-13-6-4-5-7-15(13)25-10-27(20)3/h4-10H,1-3H3/q+1.
What are the key properties of 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 376.39 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).