7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide

C18H14BrNO3 — CID 172905790

IUPAC7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3ccc(Br)cc3c(=O)o2)cc1
InChIInChI=1S/C18H14BrNO3/c1-11-2-4-12(5-3-11)10-20-17(21)16-8-13-6-7-14(19)9-15(13)18(22)23-16/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKJMSHAYYWHHXSP-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.79
Rot. Bonds3

About 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide

7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide (PubChem CID 172905790) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
PubChem CID172905790
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc3ccc(Br)cc3c(=O)o2)cc1
InChIInChI=1S/C18H14BrNO3/c1-11-2-4-12(5-3-11)10-20-17(21)16-8-13-6-7-14(19)9-15(13)18(22)23-16/h2-9H,10H2,1H3,(H,20,21)
InChIKeyKJMSHAYYWHHXSP-UHFFFAOYSA-N
XLogP3.79
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxoisochromene-3-carboxamide
CID 172882424
7-bromo-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 172905653
7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide
CID 172905649
7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide
CID 154788824
5-bromo-2-hydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 27163181
5-bromo-2-chloro-N-[(4-methylphenyl)methyl]benzamide
CID 974886
7-methyl-N-[(4-methylphenyl)methyl]furo[2,3-b]quinoline-2-carboxamide
CID 3279861
7-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)isochromene-3-carboxamide
CID 172882439
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488
7-methoxy-N-[(4-methylphenyl)methyl]furo[2,3-b]quinoline-2-carboxamide
CID 4187863
N'-(4-bromo-2-methylphenyl)-N-[(4-methylphenyl)methyl]propanediamide
CID 108945836

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide (CID 172905790) is 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide is Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3c(=O)o2)cc1.
What is the InChIKey of 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide?
The InChIKey is KJMSHAYYWHHXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-11-2-4-12(5-3-11)10-20-17(21)16-8-13-6-7-14(19)9-15(13)18(22)23-16/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide?
7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide has a molecular weight of 372.22 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172905790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).