(4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate

C17H13BrN2O2 — CID 10450954

IUPAC(4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2/c18-14-6-4-12(5-7-14)11-22-17(21)20-16-3-1-2-13-10-19-9-8-15(13)16/h1-10H,11H2,(H,20,21)
InChIKeyZMLIVZZAOUBPPO-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.75
Rot. Bonds3

About (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate

(4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate (PubChem CID 10450954) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate
PubChem CID10450954
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate
SMILESO=C(Nc1cccc2cnccc12)OCc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O2/c18-14-6-4-12(5-7-14)11-22-17(21)20-16-3-1-2-13-10-19-9-8-15(13)16/h1-10H,11H2,(H,20,21)
InChIKeyZMLIVZZAOUBPPO-UHFFFAOYSA-N
XLogP4.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate?
The IUPAC name of (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate (CID 10450954) is (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate?
The canonical SMILES for (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate is O=C(Nc1cccc2cnccc12)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate?
The InChIKey is ZMLIVZZAOUBPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-14-6-4-12(5-7-14)11-22-17(21)20-16-3-1-2-13-10-19-9-8-15(13)16/h1-10H,11H2,(H,20,21).
What are the key properties of (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate?
(4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate has a molecular weight of 357.21 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 10450954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).