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

C26H25FN3O+ — CID 153464433

IUPAC8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C
InChIInChI=1S/C26H25FN3O/c1-15-6-8-17-18-10-11-21(27)29-25(18)31-24(17)22(15)23-19-9-7-16(13-26(2,3)4)12-20(19)28-14-30(23)5/h6-12,14H,13H2,1-5H3/q+1
InChIKeyBSDJBNAKEHHKLM-UHFFFAOYSA-N
MW414.50 g/mol
LogP6.06
Rot. Bonds2

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

8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464433) has the molecular formula C26H25FN3O+ and a molecular weight of 414.50 g/mol. Its IUPAC name is 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464433
Molecular FormulaC26H25FN3O+
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C
InChIInChI=1S/C26H25FN3O/c1-15-6-8-17-18-10-11-21(27)29-25(18)31-24(17)22(15)23-19-9-7-16(13-26(2,3)4)12-20(19)28-14-30(23)5/h6-12,14H,13H2,1-5H3/q+1
InChIKeyBSDJBNAKEHHKLM-UHFFFAOYSA-N
XLogP6.06
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.06
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 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[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
[3-[[3-(4-Ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methylphenyl]-[6-(trifluoromethyl)indol-1-yl]methanone
CID 58397069
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-[4-(2-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138438
8-[3-(2-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138440
8-[3-(3-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138441
8-[5-(2-Fluorophenyl)-2-pyridinyl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 90138442

Frequently Asked Questions

What is the IUPAC name of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464433) is 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.
What is the InChIKey of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is BSDJBNAKEHHKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN3O/c1-15-6-8-17-18-10-11-21(27)29-25(18)31-24(17)22(15)23-19-9-7-16(13-26(2,3)4)12-20(19)28-14-30(23)5/h6-12,14H,13H2,1-5H3/q+1.
What are the key properties of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 414.50 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).