3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride

C15H17ClFN3O2 — CID 23084705

IUPAC3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride
SMILESCl.Nc1[nH]c(=O)c2cc(F)ccc2c1C(=O)CN1CCCC1
InChIInChI=1S/C15H16FN3O2.ClH/c16-9-3-4-10-11(7-9)15(21)18-14(17)13(10)12(20)8-19-5-1-2-6-19;/h3-4,7H,1-2,5-6,8H2,(H3,17,18,21);1H
InChIKeyVQEHBJCRNPQZCY-UHFFFAOYSA-N
MW325.77 g/mol
LogP1.95
Rot. Bonds3

About 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride

3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride (PubChem CID 23084705) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride
PubChem CID23084705
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride
SMILESCl.Nc1[nH]c(=O)c2cc(F)ccc2c1C(=O)CN1CCCC1
InChIInChI=1S/C15H16FN3O2.ClH/c16-9-3-4-10-11(7-9)15(21)18-14(17)13(10)12(20)8-19-5-1-2-6-19;/h3-4,7H,1-2,5-6,8H2,(H3,17,18,21);1H
InChIKeyVQEHBJCRNPQZCY-UHFFFAOYSA-N
XLogP1.95
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405597
6-amino-1-[(2,4-difluorophenyl)methyl]-3-ethyl-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione
CID 169167782
3-amino-4-[3-(dimethylamino)propanoyl]-7-methyl-2H-isoquinolin-1-one
CID 10468525
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
6-amino-3-ethyl-1-(3-fluorophenyl)-5-(2-piperidin-1-ylacetyl)pyrimidine-2,4-dione
CID 169167848
2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62036985
1-[1-(4-fluorophenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355379
1-(2-phenyl-1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 9033533
8-fluoro-6-oxo-5H-phenanthridine-3-carbonyl chloride
CID 22727932
2-amino-4-(2-ethoxy-4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405540

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride?
The IUPAC name of 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride (CID 23084705) is 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride is Cl.Nc1[nH]c(=O)c2cc(F)ccc2c1C(=O)CN1CCCC1.
What is the InChIKey of 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride?
The InChIKey is VQEHBJCRNPQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2.ClH/c16-9-3-4-10-11(7-9)15(21)18-14(17)13(10)12(20)8-19-5-1-2-6-19;/h3-4,7H,1-2,5-6,8H2,(H3,17,18,21);1H.
What are the key properties of 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride?
3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride has a molecular weight of 325.77 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-fluoro-4-(2-pyrrolidin-1-ylacetyl)-2H-isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 23084705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).