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

C27H24F2N3O+ — CID 153464360

IUPAC8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2nc[n+]1C
InChIInChI=1S/C27H24F2N3O/c1-14-15(2)24(29)23-19-10-11-21(28)31-27(19)33-26(23)22(14)25-18-9-8-17(16-6-4-5-7-16)12-20(18)30-13-32(25)3/h8-13,16H,4-7H2,1-3H3/q+1
InChIKeyMQLWBLSPXYEJEA-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.57
Rot. Bonds2

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

8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464360) has the molecular formula C27H24F2N3O+ and a molecular weight of 444.51 g/mol. Its IUPAC name is 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464360
Molecular FormulaC27H24F2N3O+
Molecular Weight444.51 g/mol
Exact Mass444.19
IUPAC Name8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2nc[n+]1C
InChIInChI=1S/C27H24F2N3O/c1-14-15(2)24(29)23-19-10-11-21(28)31-27(19)33-26(23)22(14)25-18-9-8-17(16-6-4-5-7-16)12-20(18)30-13-32(25)3/h8-13,16H,4-7H2,1-3H3/q+1
InChIKeyMQLWBLSPXYEJEA-UHFFFAOYSA-N
XLogP6.57
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.57
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

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-(2-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123151129
8-[4-(4-Fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123159252
8-[5-[4-Fluoro-3-(2-methylpropyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123184195
8-[5-(4-Fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123255151
8-[3-(4-Fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123268206
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

Frequently Asked Questions

What is the IUPAC name of 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 153464360) is 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1c(C)c(F)c2c(oc3nc(F)ccc32)c1-c1c2ccc(C3CCCC3)cc2nc[n+]1C.
What is the InChIKey of 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is MQLWBLSPXYEJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N3O/c1-14-15(2)24(29)23-19-10-11-21(28)31-27(19)33-26(23)22(14)25-18-9-8-17(16-6-4-5-7-16)12-20(18)30-13-32(25)3/h8-13,16H,4-7H2,1-3H3/q+1.
What are the key properties of 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 444.51 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,5-difluoro-6,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).