8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C27H24FN2O+ — CID 123232210

IUPAC8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)c(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C27H24FN2O/c1-16(2)22-14-18(8-10-23(22)28)19-11-13-30(4)24(15-19)25-17(3)7-9-20-21-6-5-12-29-27(21)31-26(20)25/h5-16H,1-4H3/q+1
InChIKeyHZWJPNYYUNXROG-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.71
Rot. Bonds3

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

8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123232210) has the molecular formula C27H24FN2O+ and a molecular weight of 411.50 g/mol. Its IUPAC name is 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123232210
Molecular FormulaC27H24FN2O+
Molecular Weight411.50 g/mol
Exact Mass411.19
IUPAC Name8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)c(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C27H24FN2O/c1-16(2)22-14-18(8-10-23(22)28)19-11-13-30(4)24(15-19)25-17(3)7-9-20-21-6-5-12-29-27(21)31-26(20)25/h5-16H,1-4H3/q+1
InChIKeyHZWJPNYYUNXROG-UHFFFAOYSA-N
XLogP6.71
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.71
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 123232210) is 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc(F)c(C(C)C)c2)cc[n+]1C.
What is the InChIKey of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HZWJPNYYUNXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN2O/c1-16(2)22-14-18(8-10-23(22)28)19-11-13-30(4)24(15-19)25-17(3)7-9-20-21-6-5-12-29-27(21)31-26(20)25/h5-16H,1-4H3/q+1.
What are the key properties of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 411.50 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123232210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).