N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C20H19BrFNO3 — CID 55588082

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H19BrFNO3/c1-3-23(12-14-10-15(21)8-9-17(14)22)19(25)20(2)11-13-6-4-5-7-16(13)18(24)26-20/h4-10H,3,11-12H2,1-2H3
InChIKeyLXFICGDKVLWPJW-UHFFFAOYSA-N
MW420.28 g/mol
LogP4.11
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 55588082) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID55588082
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H19BrFNO3/c1-3-23(12-14-10-15(21)8-9-17(14)22)19(25)20(2)11-13-6-4-5-7-16(13)18(24)26-20/h4-10H,3,11-12H2,1-2H3
InChIKeyLXFICGDKVLWPJW-UHFFFAOYSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one;hydrochloride
CID 49799367
Tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate
CID 175848300
3-[[benzyl(methyl)amino]methyl]-3-methyl-4H-isochromen-1-one
CID 166442660
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-fluorobenzoate
CID 2627939
6-bromo-N-(4-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4909828
6-bromo-N-(3-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4910781
6-bromo-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4973785
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 7725663
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 7725666
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864148
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864149
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-fluorobenzoate
CID 7864282

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 55588082) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCN(Cc1cc(Br)ccc1F)C(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is LXFICGDKVLWPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c1-3-23(12-14-10-15(21)8-9-17(14)22)19(25)20(2)11-13-6-4-5-7-16(13)18(24)26-20/h4-10H,3,11-12H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 420.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 55588082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).