3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one

C18H19FN4OS — CID 127049481

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIInChI=1S/C18H19FN4OS/c1-2-22-9-12(14-10-25-18(20)21-14)17(24)11-7-13(19)16(8-15(11)22)23-5-3-4-6-23/h7-10H,2-6H2,1H3,(H2,20,21)
InChIKeyBNPVQZVJCMJHER-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.47
Rot. Bonds3

About 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one (PubChem CID 127049481) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
PubChem CID127049481
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCCC3)cc21
InChIInChI=1S/C18H19FN4OS/c1-2-22-9-12(14-10-25-18(20)21-14)17(24)11-7-13(19)16(8-15(11)22)23-5-3-4-6-23/h7-10H,2-6H2,1H3,(H2,20,21)
InChIKeyBNPVQZVJCMJHER-UHFFFAOYSA-N
XLogP3.47
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one (CID 127049481) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCCC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
The InChIKey is BNPVQZVJCMJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-2-22-9-12(14-10-25-18(20)21-14)17(24)11-7-13(19)16(8-15(11)22)23-5-3-4-6-23/h7-10H,2-6H2,1H3,(H2,20,21).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one has a molecular weight of 358.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one is sourced from PubChem (CID 127049481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).