1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one

C15H18BrFN2OS — CID 129262424

IUPAC1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one
SMILESCC(NSC(C)(C)C)c1cc(=O)n2cc(F)ccc2c1Br
InChIInChI=1S/C15H18BrFN2OS/c1-9(18-21-15(2,3)4)11-7-13(20)19-8-10(17)5-6-12(19)14(11)16/h5-9,18H,1-4H3
InChIKeyWMHYTPTUIFMMIE-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.30
Rot. Bonds3

About 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one

1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one (PubChem CID 129262424) has the molecular formula C15H18BrFN2OS and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one.

Molecular Properties

Compound Name1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one
PubChem CID129262424
Molecular FormulaC15H18BrFN2OS
Molecular Weight373.29 g/mol
Exact Mass372.03
IUPAC Name1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one
SMILESCC(NSC(C)(C)C)c1cc(=O)n2cc(F)ccc2c1Br
InChIInChI=1S/C15H18BrFN2OS/c1-9(18-21-15(2,3)4)11-7-13(20)19-8-10(17)5-6-12(19)14(11)16/h5-9,18H,1-4H3
InChIKeyWMHYTPTUIFMMIE-UHFFFAOYSA-N
XLogP4.30
TPSA33.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one?
The IUPAC name of 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one (CID 129262424) is 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one.
What is the SMILES notation for 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one?
The canonical SMILES for 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one is CC(NSC(C)(C)C)c1cc(=O)n2cc(F)ccc2c1Br.
What is the InChIKey of 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one?
The InChIKey is WMHYTPTUIFMMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2OS/c1-9(18-21-15(2,3)4)11-7-13(20)19-8-10(17)5-6-12(19)14(11)16/h5-9,18H,1-4H3.
What are the key properties of 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one?
1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one has a molecular weight of 373.29 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-(tert-butylsulfanylamino)ethyl]-7-fluoroquinolizin-4-one is sourced from PubChem (CID 129262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).