6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C21H15FN4OS — CID 122588301

IUPAC6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2cc3scnc3cc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C21H15FN4OS/c22-17-8-18-19(28-10-26-18)7-15(17)13-6-16(20(23)25-9-13)11-1-2-14-12(5-11)3-4-24-21(14)27/h1-2,5-10H,3-4H2,(H2,23,25)(H,24,27)
InChIKeyNOKDBEGGDWEOBD-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.03
Rot. Bonds2

About 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 122588301) has the molecular formula C21H15FN4OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID122588301
Molecular FormulaC21H15FN4OS
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2cc3scnc3cc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C21H15FN4OS/c22-17-8-18-19(28-10-26-18)7-15(17)13-6-16(20(23)25-9-13)11-1-2-14-12(5-11)3-4-24-21(14)27/h1-2,5-10H,3-4H2,(H2,23,25)(H,24,27)
InChIKeyNOKDBEGGDWEOBD-UHFFFAOYSA-N
XLogP4.03
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 122588301) is 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1ncc(-c2cc3scnc3cc2F)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NOKDBEGGDWEOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4OS/c22-17-8-18-19(28-10-26-18)7-15(17)13-6-16(20(23)25-9-13)11-1-2-14-12(5-11)3-4-24-21(14)27/h1-2,5-10H,3-4H2,(H2,23,25)(H,24,27).
What are the key properties of 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 390.44 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(5-fluoro-1,3-benzothiazol-6-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 122588301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).