2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one

C15H19FN2OS — CID 129262534

IUPAC2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one
SMILESCc1c(CNSC(C)(C)C)cc2ccc(F)cn2c1=O
InChIInChI=1S/C15H19FN2OS/c1-10-11(8-17-20-15(2,3)4)7-13-6-5-12(16)9-18(13)14(10)19/h5-7,9,17H,8H2,1-4H3
InChIKeyJWZUITOFMUCTOH-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.28
Rot. Bonds3

About 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one

2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one (PubChem CID 129262534) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one.

Molecular Properties

Compound Name2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one
PubChem CID129262534
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one
SMILESCc1c(CNSC(C)(C)C)cc2ccc(F)cn2c1=O
InChIInChI=1S/C15H19FN2OS/c1-10-11(8-17-20-15(2,3)4)7-13-6-5-12(16)9-18(13)14(10)19/h5-7,9,17H,8H2,1-4H3
InChIKeyJWZUITOFMUCTOH-UHFFFAOYSA-N
XLogP3.28
TPSA33.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.28
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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Related Compounds

CID 129248762
CID 129248762
CID 129248763
CID 129248763
CID 129248860
CID 129248860
CID 129262424
CID 129262424
CID 129262539
CID 129262539
CID 129262542
CID 129262542
CID 173694823
CID 173694823
CID 173695501
CID 173695501
CID 115018884
CID 115018884
CID 115018886
CID 115018886
CID 115018888
CID 115018888
CID 115044589
CID 115044589

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one?
The IUPAC name of 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one (CID 129262534) is 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one.
What is the SMILES notation for 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one?
The canonical SMILES for 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one is Cc1c(CNSC(C)(C)C)cc2ccc(F)cn2c1=O.
What is the InChIKey of 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one?
The InChIKey is JWZUITOFMUCTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-10-11(8-17-20-15(2,3)4)7-13-6-5-12(16)9-18(13)14(10)19/h5-7,9,17H,8H2,1-4H3.
What are the key properties of 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one?
2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one has a molecular weight of 294.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylsulfanylamino)methyl]-7-fluoro-3-methylquinolizin-4-one is sourced from PubChem (CID 129262534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).