3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide

C20H19FN2O3 — CID 138993680

IUPAC3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide
SMILESCOc1cc2ccn(Cc3cccc(C(=O)N(C)C)c3)c(=O)c2cc1F
InChIInChI=1S/C20H19FN2O3/c1-22(2)19(24)15-6-4-5-13(9-15)12-23-8-7-14-10-18(26-3)17(21)11-16(14)20(23)25/h4-11H,12H2,1-3H3
InChIKeyVZORIVHVWIAMSM-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.90
Rot. Bonds4

About 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide

3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide (PubChem CID 138993680) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide
PubChem CID138993680
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide
SMILESCOc1cc2ccn(Cc3cccc(C(=O)N(C)C)c3)c(=O)c2cc1F
InChIInChI=1S/C20H19FN2O3/c1-22(2)19(24)15-6-4-5-13(9-15)12-23-8-7-14-10-18(26-3)17(21)11-16(14)20(23)25/h4-11H,12H2,1-3H3
InChIKeyVZORIVHVWIAMSM-UHFFFAOYSA-N
XLogP2.90
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
3-(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 75389522
3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
CID 167403847
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-2-one
CID 113232235
4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
CID 82480154
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
3-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]-N,N-dimethylbenzamide
CID 21035310
methyl 3-[(4,6-dimethoxyindol-1-yl)methyl]benzoate
CID 110831380
3-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzamide
CID 115886525
1-[(3-fluorophenyl)methyl]-4-methoxy-2-oxopyridine-3-carbonitrile
CID 22050432
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
CID 164572465

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide (CID 138993680) is 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide is COc1cc2ccn(Cc3cccc(C(=O)N(C)C)c3)c(=O)c2cc1F.
What is the InChIKey of 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide?
The InChIKey is VZORIVHVWIAMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-22(2)19(24)15-6-4-5-13(9-15)12-23-8-7-14-10-18(26-3)17(21)11-16(14)20(23)25/h4-11H,12H2,1-3H3.
What are the key properties of 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide?
3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide has a molecular weight of 354.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 138993680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).