[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

C21H21BrN2O3 — CID 69364921

IUPAC[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C21H21BrN2O3/c1-13(2)12-24-18(11-23-21(26)27)19(14-6-4-3-5-7-14)17-10-15(22)8-9-16(17)20(24)25/h3-10,13,23H,11-12H2,1-2H3,(H,26,27)
InChIKeyKJNWGFIXXLNYNS-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.85
Rot. Bonds5

About [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (PubChem CID 69364921) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
PubChem CID69364921
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C21H21BrN2O3/c1-13(2)12-24-18(11-23-21(26)27)19(14-6-4-3-5-7-14)17-10-15(22)8-9-16(17)20(24)25/h3-10,13,23H,11-12H2,1-2H3,(H,26,27)
InChIKeyKJNWGFIXXLNYNS-UHFFFAOYSA-N
XLogP4.85
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid 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

6-Bromo-2-(cyclohexylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060985
N-[(E)-2-bromo-2-(o-tolyl)-1-(piperidine-1-carbonyl)vinyl]benzamide
CID 3002796
4-bromo-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]benzamide
CID 3591440
[(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid
CID 90645051
[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid
CID 90645052
(Z)-N-(1-Bromo-3-oxo-3-(piperidin-1-yl)-1-(o-tolyl)prop-1-en-2-yl)benzamide
CID 91933739
3-aminomethyl-6-bromo-2-isobutyl-4-phenyl-1(2H)-isoquinolinone
CID 22175497
1(2H)-Isoquinolinone, 6-bromo-2-(cyclohexylmethyl)-3-(hydroxymethyl)-4-phenyl-
CID 23060924
4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
CID 56951842
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
CID 56951847
3-(aminomethyl)-7-bromo-2H-isoquinolin-1-one
CID 84634843
4-bromo-N-[(Z)-1-oxo-3-phenyl-1-piperidin-1-ylbut-2-en-2-yl]benzamide
CID 56663284

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (CID 69364921) is [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is CC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The InChIKey is KJNWGFIXXLNYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-13(2)12-24-18(11-23-21(26)27)19(14-6-4-3-5-7-14)17-10-15(22)8-9-16(17)20(24)25/h3-10,13,23H,11-12H2,1-2H3,(H,26,27).
What are the key properties of [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid has a molecular weight of 429.31 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 69364921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).