[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

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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).