tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate

C19H20FN3O3 — CID 155539471

IUPACtert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate
SMILESCc1ccc2c(Cn3cnc(F)c3)ccc(OC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C19H20FN3O3/c1-12-5-7-14-13(9-23-10-16(20)21-11-23)6-8-15(17(14)22-12)25-18(24)26-19(2,3)4/h5-8,10-11H,9H2,1-4H3
InChIKeyRUNALVUNQDLSEL-UHFFFAOYSA-N
MW357.39 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate

tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate (PubChem CID 155539471) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate
PubChem CID155539471
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Nametert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate
SMILESCc1ccc2c(Cn3cnc(F)c3)ccc(OC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C19H20FN3O3/c1-12-5-7-14-13(9-23-10-16(20)21-11-23)6-8-15(17(14)22-12)25-18(24)26-19(2,3)4/h5-8,10-11H,9H2,1-4H3
InChIKeyRUNALVUNQDLSEL-UHFFFAOYSA-N
XLogP4.24
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate?
The IUPAC name of tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate (CID 155539471) is tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate.
What is the SMILES notation for tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate?
The canonical SMILES for tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate is Cc1ccc2c(Cn3cnc(F)c3)ccc(OC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate?
The InChIKey is RUNALVUNQDLSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-12-5-7-14-13(9-23-10-16(20)21-11-23)6-8-15(17(14)22-12)25-18(24)26-19(2,3)4/h5-8,10-11H,9H2,1-4H3.
What are the key properties of tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate?
tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate has a molecular weight of 357.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[(4-fluoroimidazol-1-yl)methyl]-2-methylquinolin-8-yl] carbonate is sourced from PubChem (CID 155539471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).