3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C10H11FN2O — CID 84619249

IUPAC3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNCC1Cc2ccc(F)cc2C(=O)N1
InChIInChI=1S/C10H11FN2O/c11-7-2-1-6-3-8(5-12)13-10(14)9(6)4-7/h1-2,4,8H,3,5,12H2,(H,13,14)
InChIKeyICMFTZQXNXKPKS-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.44
Rot. Bonds1

About 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 84619249) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID84619249
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESNCC1Cc2ccc(F)cc2C(=O)N1
InChIInChI=1S/C10H11FN2O/c11-7-2-1-6-3-8(5-12)13-10(14)9(6)4-7/h1-2,4,8H,3,5,12H2,(H,13,14)
InChIKeyICMFTZQXNXKPKS-UHFFFAOYSA-N
XLogP0.44
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 84619249) is 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is NCC1Cc2ccc(F)cc2C(=O)N1.
What is the InChIKey of 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ICMFTZQXNXKPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c11-7-2-1-6-3-8(5-12)13-10(14)9(6)4-7/h1-2,4,8H,3,5,12H2,(H,13,14).
What are the key properties of 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 194.21 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 84619249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).