4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide

C17H15FN2O2 — CID 110723222

IUPAC4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
SMILESO=C(NCC1CNC(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O2/c18-13-7-5-11(6-8-13)16(21)19-9-12-10-20-17(22)15-4-2-1-3-14(12)15/h1-8,12H,9-10H2,(H,19,21)(H,20,22)
InChIKeyBSTSJNBZBNLOLH-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.08
Rot. Bonds3

About 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide

4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide (PubChem CID 110723222) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
PubChem CID110723222
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
SMILESO=C(NCC1CNC(=O)c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O2/c18-13-7-5-11(6-8-13)16(21)19-9-12-10-20-17(22)15-4-2-1-3-14(12)15/h1-8,12H,9-10H2,(H,19,21)(H,20,22)
InChIKeyBSTSJNBZBNLOLH-UHFFFAOYSA-N
XLogP2.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide
CID 110723215
2-methyl-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]propanamide
CID 110723204
6-oxo-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110743718
3-(2-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]propanamide
CID 110723272
ethyl N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]carbamate
CID 110723255
1-(4-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]methanesulfonamide
CID 110723309
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-fluorobenzamide
CID 110709244
2-(3-methoxyphenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]acetamide
CID 110723281
4-fluoro-N-[2-oxo-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)ethyl]benzamide
CID 44579236
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 66006045
N-[3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-oxopropyl]-4-fluorobenzamide
CID 72549808

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
The IUPAC name of 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide (CID 110723222) is 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide is O=C(NCC1CNC(=O)c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
The InChIKey is BSTSJNBZBNLOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-13-7-5-11(6-8-13)16(21)19-9-12-10-20-17(22)15-4-2-1-3-14(12)15/h1-8,12H,9-10H2,(H,19,21)(H,20,22).
What are the key properties of 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide?
4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide has a molecular weight of 298.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 110723222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).