2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C50H53FN4O+2 — CID 153053071

IUPAC2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(oc3nc(CCc4c(C)c(-c5c6ccc(CC(C)C)cc6nc[n+]5C)cc(C)c4F)ccc32)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1C
InChIInChI=1S/C50H53FN4O/c1-28(2)22-34-14-17-40-43(26-34)52-27-54(9)48(40)41-25-31(6)47(51)37(33(41)8)18-15-36-16-19-39-42-24-30(5)32(7)46(49(42)56-50(39)53-36)45-21-20-38-35(23-29(3)4)12-11-13-44(38)55(45)10/h11-14,16-17,19-21,24-29H,15,18,22-23H2,1-10H3/q+2
InChIKeyQAWAPOXHURNJSP-UHFFFAOYSA-N
MW745.00 g/mol
LogP11.22
Rot. Bonds9

About 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153053071) has the molecular formula C50H53FN4O+2 and a molecular weight of 745.00 g/mol. Its IUPAC name is 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153053071
Molecular FormulaC50H53FN4O+2
Molecular Weight745.00 g/mol
Exact Mass744.42
IUPAC Name2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc2c(oc3nc(CCc4c(C)c(-c5c6ccc(CC(C)C)cc6nc[n+]5C)cc(C)c4F)ccc32)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1C
InChIInChI=1S/C50H53FN4O/c1-28(2)22-34-14-17-40-43(26-34)52-27-54(9)48(40)41-25-31(6)47(51)37(33(41)8)18-15-36-16-19-39-42-24-30(5)32(7)46(49(42)56-50(39)53-36)45-21-20-38-35(23-29(3)4)12-11-13-44(38)55(45)10/h11-14,16-17,19-21,24-29H,15,18,22-23H2,1-10H3/q+2
InChIKeyQAWAPOXHURNJSP-UHFFFAOYSA-N
XLogP11.22
TPSA46.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.00
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153053071) is 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc2c(oc3nc(CCc4c(C)c(-c5c6ccc(CC(C)C)cc6nc[n+]5C)cc(C)c4F)ccc32)c(-c2ccc3c(CC(C)C)cccc3[n+]2C)c1C.
What is the InChIKey of 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is QAWAPOXHURNJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53FN4O/c1-28(2)22-34-14-17-40-43(26-34)52-27-54(9)48(40)41-25-31(6)47(51)37(33(41)8)18-15-36-16-19-39-42-24-30(5)32(7)46(49(42)56-50(39)53-36)45-21-20-38-35(23-29(3)4)12-11-13-44(38)55(45)10/h11-14,16-17,19-21,24-29H,15,18,22-23H2,1-10H3/q+2.
What are the key properties of 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 745.00 g/mol, XLogP of 11.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-3,6-dimethyl-5-[3-methyl-7-(2-methylpropyl)quinazolin-3-ium-4-yl]phenyl]ethyl]-6,7-dimethyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).