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

C27H26F2N3O+ — CID 148605918

IUPAC8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c1C
InChIInChI=1S/C27H26F2N3O/c1-14-9-18-23-19(28)11-21(29)31-26(23)33-25(18)22(15(14)2)24-17-8-7-16(12-27(3,4)5)10-20(17)30-13-32(24)6/h7-11,13H,12H2,1-6H3/q+1
InChIKeyVIMHVCCOSKIUAX-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.50
Rot. Bonds2

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

8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 148605918) has the molecular formula C27H26F2N3O+ and a molecular weight of 446.52 g/mol. Its IUPAC name is 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID148605918
Molecular FormulaC27H26F2N3O+
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c1C
InChIInChI=1S/C27H26F2N3O/c1-14-9-18-23-19(28)11-21(29)31-26(23)33-25(18)22(15(14)2)24-17-8-7-16(12-27(3,4)5)10-20(17)30-13-32(24)6/h7-11,13H,12H2,1-6H3/q+1
InChIKeyVIMHVCCOSKIUAX-UHFFFAOYSA-N
XLogP6.50
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.50
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'}

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Related Compounds

8-Methoxy-6-(7-methoxyquinazolin-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
CID 172443354
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
2,6-Dimethyl-8-(5-(3,3,3-trifluoropropyl)quinolin-2-yl)benzofuro[2,3-b]pyridine
CID 121266825
8-[4-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123165937
2,7-Dimethyl-8-[1-methyl-3-(3,4,5-trifluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 123336018
8-[5-(2,4-Difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123354248
2,7-Dimethyl-8-[1-methyl-5-(2,3,4,5,6-pentafluorophenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 123369573
8-[5-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123490709
8-[4-(2,3-Difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123613330

Frequently Asked Questions

What is the IUPAC name of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 148605918) is 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(oc3nc(F)cc(F)c32)c(-c2c3ccc(CC(C)(C)C)cc3nc[n+]2C)c1C.
What is the InChIKey of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VIMHVCCOSKIUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N3O/c1-14-9-18-23-19(28)11-21(29)31-26(23)33-25(18)22(15(14)2)24-17-8-7-16(12-27(3,4)5)10-20(17)30-13-32(24)6/h7-11,13H,12H2,1-6H3/q+1.
What are the key properties of 8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 446.52 g/mol, XLogP of 6.50, 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]-2,4-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 148605918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).