6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one

C15H15FN2OS — CID 138047224

IUPAC6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1ccc(CNc2cc3c(cc2F)CCNC3=O)s1
InChIInChI=1S/C15H15FN2OS/c1-9-2-3-11(20-9)8-18-14-7-12-10(6-13(14)16)4-5-17-15(12)19/h2-3,6-7,18H,4-5,8H2,1H3,(H,17,19)
InChIKeyGLOGNXNVWXORIN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.09
Rot. Bonds3

About 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one

6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 138047224) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID138047224
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1ccc(CNc2cc3c(cc2F)CCNC3=O)s1
InChIInChI=1S/C15H15FN2OS/c1-9-2-3-11(20-9)8-18-14-7-12-10(6-13(14)16)4-5-17-15(12)19/h2-3,6-7,18H,4-5,8H2,1H3,(H,17,19)
InChIKeyGLOGNXNVWXORIN-UHFFFAOYSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-4-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 103585292
4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
CID 43728031
5-fluoro-2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 29269385
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 18778448
5-amino-6-[(5-methylthiophen-2-yl)methylamino]-1,3-dihydroindol-2-one
CID 62057206
ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 144695730
1-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]imidazolidin-2-one
CID 43696383
6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70291894
6-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 22890891
tert-butyl N-[4-fluoro-3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107241037
2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
1-(2,3-dihydro-1H-indol-7-yl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 80649049

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one (CID 138047224) is 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one is Cc1ccc(CNc2cc3c(cc2F)CCNC3=O)s1.
What is the InChIKey of 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GLOGNXNVWXORIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-9-2-3-11(20-9)8-18-14-7-12-10(6-13(14)16)4-5-17-15(12)19/h2-3,6-7,18H,4-5,8H2,1H3,(H,17,19).
What are the key properties of 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 290.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[(5-methylthiophen-2-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 138047224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).