(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H14BrNO3 — CID 7589594

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)ccc1Br
InChIInChI=1S/C17H14BrNO3/c1-10-8-12(6-7-14(10)18)19-16(20)15-9-11-4-2-3-5-13(11)17(21)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyUWLSDPPMBZTPEF-HNNXBMFYSA-N
MW360.21 g/mol
LogP3.48
Rot. Bonds2

About (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 7589594) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID7589594
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)ccc1Br
InChIInChI=1S/C17H14BrNO3/c1-10-8-12(6-7-14(10)18)19-16(20)15-9-11-4-2-3-5-13(11)17(21)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyUWLSDPPMBZTPEF-HNNXBMFYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3920148
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
6-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906193

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 7589594) is (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1cc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)ccc1Br.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UWLSDPPMBZTPEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-10-8-12(6-7-14(10)18)19-16(20)15-9-11-4-2-3-5-13(11)17(21)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 360.21 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 7589594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).