2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine

C26H22F4N3O+ — CID 153464468

IUPAC2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C
InChIInChI=1S/C26H22F4N3O/c1-14-5-7-16-17-9-10-20(27)32-24(17)34-23(16)21(14)22-18-8-6-15(11-19(18)31-13-33(22)4)12-25(2,3)26(28,29)30/h5-11,13H,12H2,1-4H3/q+1
InChIKeyIOSLJCPQRPRGMG-UHFFFAOYSA-N
MW468.47 g/mol
LogP6.60
Rot. Bonds3

About 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464468) has the molecular formula C26H22F4N3O+ and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153464468
Molecular FormulaC26H22F4N3O+
Molecular Weight468.47 g/mol
Exact Mass468.17
IUPAC Name2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C
InChIInChI=1S/C26H22F4N3O/c1-14-5-7-16-17-9-10-20(27)32-24(17)34-23(16)21(14)22-18-8-6-15(11-19(18)31-13-33(22)4)12-25(2,3)26(28,29)30/h5-11,13H,12H2,1-4H3/q+1
InChIKeyIOSLJCPQRPRGMG-UHFFFAOYSA-N
XLogP6.60
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464468) is 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2ccc(CC(C)(C)C(F)(F)F)cc2nc[n+]1C.
What is the InChIKey of 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IOSLJCPQRPRGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N3O/c1-14-5-7-16-17-9-10-20(27)32-24(17)34-23(16)21(14)22-18-8-6-15(11-19(18)31-13-33(22)4)12-25(2,3)26(28,29)30/h5-11,13H,12H2,1-4H3/q+1.
What are the key properties of 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine?
2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 468.47 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).