1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one

C19H18FN3OS — CID 146707201

IUPAC1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)CN1CC[C@@H](F)C1
InChIInChI=1S/C19H18FN3OS/c20-16-3-4-23(10-16)11-18(24)7-17-6-15-5-13(19-9-21-12-25-19)1-2-14(15)8-22-17/h1-2,5-6,8-9,12,16H,3-4,7,10-11H2/t16-/m1/s1
InChIKeyQYSSFUWBDUMMAK-MRXNPFEDSA-N
MW355.44 g/mol
LogP3.51
Rot. Bonds5

About 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one

1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one (PubChem CID 146707201) has the molecular formula C19H18FN3OS and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one
PubChem CID146707201
Molecular FormulaC19H18FN3OS
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one
SMILESO=C(Cc1cc2cc(-c3cncs3)ccc2cn1)CN1CC[C@@H](F)C1
InChIInChI=1S/C19H18FN3OS/c20-16-3-4-23(10-16)11-18(24)7-17-6-15-5-13(19-9-21-12-25-19)1-2-14(15)8-22-17/h1-2,5-6,8-9,12,16H,3-4,7,10-11H2/t16-/m1/s1
InChIKeyQYSSFUWBDUMMAK-MRXNPFEDSA-N
XLogP3.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-Phenyl-1-(5-(pyridin-2-yl)-thiazol-2-yl)-heptan-1-one
CID 24950364
2-(Isoquinolin-5-yl)-N-(2-(thiazol-4-yl)thiophen-3-yl)acetamide
CID 46868930
2-(2,6-Difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone
CID 58164595
2-(2,6-Difluorophenyl)-1-(13-pyridin-2-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164598
2-(2,4-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164671
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-4-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164673
2-(2,6-Difluorophenyl)-1-(13-pyridin-4-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164677
1-(2,6-Difluorophenyl)-2-[14-(1,3-thiazol-2-yl)-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl]ethanone
CID 58164687
2-(2,6-Difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164688
2-(2,6-Difluorophenyl)-1-[13-(2-fluoro-3-pyridinyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164695
2-(2,6-Difluorophenyl)-1-(13-pyridin-3-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164740
2-(2,6-Difluorophenyl)-1-[13-(1,3-thiazol-2-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164767

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one (CID 146707201) is 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one is O=C(Cc1cc2cc(-c3cncs3)ccc2cn1)CN1CC[C@@H](F)C1.
What is the InChIKey of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
The InChIKey is QYSSFUWBDUMMAK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18FN3OS/c20-16-3-4-23(10-16)11-18(24)7-17-6-15-5-13(19-9-21-12-25-19)1-2-14(15)8-22-17/h1-2,5-6,8-9,12,16H,3-4,7,10-11H2/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one?
1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one has a molecular weight of 355.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1,3-thiazol-5-yl)isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 146707201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).