N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H18FNO3 — CID 4974992

IUPACN-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc(NC(=O)C2(C)Cc3cc(F)ccc3C(=O)O2)cc1C
InChIInChI=1S/C19H18FNO3/c1-11-4-6-15(8-12(11)2)21-18(23)19(3)10-13-9-14(20)5-7-16(13)17(22)24-19/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyFUVNWQVGNSFGBN-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.55
Rot. Bonds2

About N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 4974992) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID4974992
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC NameN-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCc1ccc(NC(=O)C2(C)Cc3cc(F)ccc3C(=O)O2)cc1C
InChIInChI=1S/C19H18FNO3/c1-11-4-6-15(8-12(11)2)21-18(23)19(3)10-13-9-14(20)5-7-16(13)17(22)24-19/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyFUVNWQVGNSFGBN-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-3-methyl-N-(3-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4908313
N-(4-iodophenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4902937
N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4911830
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
CID 165441892
N-(4-acetylphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4908139
6-ethyl-N-(4-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4906092
N-(3-methoxyphenyl)-3-methyl-1-oxo-6-propan-2-yl-4H-isochromene-3-carboxamide
CID 4902255
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 4974992) is N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide is Cc1ccc(NC(=O)C2(C)Cc3cc(F)ccc3C(=O)O2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is FUVNWQVGNSFGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-11-4-6-15(8-12(11)2)21-18(23)19(3)10-13-9-14(20)5-7-16(13)17(22)24-19/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 4974992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).