4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium

C22H16FN2O+ — CID 147060504

IUPAC4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccccc2nc[n+]1C
InChIInChI=1S/C22H16FN2O/c1-13-7-9-16-15-10-8-14(23)11-19(15)26-22(16)20(13)21-17-5-3-4-6-18(17)24-12-25(21)2/h3-12H,1-2H3/q+1
InChIKeyAVULEYDOQHLAGU-UHFFFAOYSA-N
MW343.38 g/mol
LogP5.07
Rot. Bonds1

About 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium

4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium (PubChem CID 147060504) has the molecular formula C22H16FN2O+ and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium.

Molecular Properties

Compound Name4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
PubChem CID147060504
Molecular FormulaC22H16FN2O+
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccccc2nc[n+]1C
InChIInChI=1S/C22H16FN2O/c1-13-7-9-16-15-10-8-14(23)11-19(15)26-22(16)20(13)21-17-5-3-4-6-18(17)24-12-25(21)2/h3-12H,1-2H3/q+1
InChIKeyAVULEYDOQHLAGU-UHFFFAOYSA-N
XLogP5.07
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorobenzyl)-6-(furan-2-yl)quinazolin-4-amine
CID 45485152
1-(2,5-Dimethylphenyl)-2-quinazolin-4-yloxyethanone
CID 2087443
2-[4-[[6-(1-Benzofuran-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341839
(2-Methoxyphenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
CID 168287586
2-Cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid
CID 166128259
4-(7-Ethoxy-6-fluoroquinazolin-4-yl)-2-propan-2-ylbenzoic acid
CID 172075069
2-Cyclopentyl-4-(7-ethoxy-6-fluoroquinazolin-4-yl)benzoic acid
CID 172075071
US9670214, Table 16.61
CID 58560820
2-[4-(6-dibenzofuran-1-ylpyrimidin-4-yl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 49792765
N-[2-(4-dibenzofuran-2-ylphenyl)ethyl]-6-fluoroquinazolin-4-amine
CID 171348837
4-(7-Ethoxy-5-fluoroquinazolin-4-yl)-2-propan-2-ylbenzoic acid
CID 172461468
N-[[2-[4-(trifluoromethoxy)phenyl]benzofuran-5-yl]methyl]quinazolin-4-amine
CID 163201781

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The IUPAC name of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium (CID 147060504) is 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium.
What is the SMILES notation for 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The canonical SMILES for 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccccc2nc[n+]1C.
What is the InChIKey of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The InChIKey is AVULEYDOQHLAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN2O/c1-13-7-9-16-15-10-8-14(23)11-19(15)26-22(16)20(13)21-17-5-3-4-6-18(17)24-12-25(21)2/h3-12H,1-2H3/q+1.
What are the key properties of 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium has a molecular weight of 343.38 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium is sourced from PubChem (CID 147060504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).