4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium

C25H21F2N2O+ — CID 153464376

IUPAC4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C
InChIInChI=1S/C25H21F2N2O/c1-13(2)15-6-8-17-20(9-15)28-12-29(4)24(17)22-14(3)5-7-18-23-19(27)10-16(26)11-21(23)30-25(18)22/h5-13H,1-4H3/q+1
InChIKeyMGLWVNUBXYBQSY-UHFFFAOYSA-N
MW403.45 g/mol
LogP6.34
Rot. Bonds2

About 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium

4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium (PubChem CID 153464376) has the molecular formula C25H21F2N2O+ and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium.

Molecular Properties

Compound Name4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
PubChem CID153464376
Molecular FormulaC25H21F2N2O+
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C
InChIInChI=1S/C25H21F2N2O/c1-13(2)15-6-8-17-20(9-15)28-12-29(4)24(17)22-14(3)5-7-18-23-19(27)10-16(26)11-21(23)30-25(18)22/h5-13H,1-4H3/q+1
InChIKeyMGLWVNUBXYBQSY-UHFFFAOYSA-N
XLogP6.34
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 56.34
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

8-Propan-2-ylfuro[3,2-f]quinazoline-1,3-diamine
CID 44523362
2-[4-[[6-(1-Benzofuran-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341839
US9670214, Table 16.61
CID 58560820
N-[2-(4-dibenzofuran-2-ylphenyl)ethyl]-6-fluoroquinazolin-4-amine
CID 171348837
N-[[2-[4-(trifluoromethoxy)phenyl]benzofuran-5-yl]methyl]quinazolin-4-amine
CID 163201781
2-[4-[8-(1-Benzofuran-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
CID 11327656
5-[7-Fluoro-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-6-yl]furan-2-carbaldehyde
CID 21952073
7-Fluoro-4-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-(furan-2-yl)quinazoline
CID 54243989
2-[4-(2,4-Difluoropyrimidin-5-yl)phenyl]-1-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]ethanone
CID 58263668
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68994932
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996483
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68997099

Frequently Asked Questions

What is the IUPAC name of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
The IUPAC name of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium (CID 153464376) is 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium.
What is the SMILES notation for 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
The canonical SMILES for 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium is Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(C(C)C)cc2nc[n+]1C.
What is the InChIKey of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
The InChIKey is MGLWVNUBXYBQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N2O/c1-13(2)15-6-8-17-20(9-15)28-12-29(4)24(17)22-14(3)5-7-18-23-19(27)10-16(26)11-21(23)30-25(18)22/h5-13H,1-4H3/q+1.
What are the key properties of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium?
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium has a molecular weight of 403.45 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium is sourced from PubChem (CID 153464376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).