benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate

C17H14N2O3 — CID 46890693

IUPACbenzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(=O)[nH]ccc2c1)OCc1ccccc1
InChIInChI=1S/C17H14N2O3/c20-16-15-7-6-14(10-13(15)8-9-18-16)19-17(21)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)(H,19,21)
InChIKeyOVOJELBHGONCPQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.28
Rot. Bonds3

About benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate

benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate (PubChem CID 46890693) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate
PubChem CID46890693
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namebenzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate
SMILESO=C(Nc1ccc2c(=O)[nH]ccc2c1)OCc1ccccc1
InChIInChI=1S/C17H14N2O3/c20-16-15-7-6-14(10-13(15)8-9-18-16)19-17(21)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)(H,19,21)
InChIKeyOVOJELBHGONCPQ-UHFFFAOYSA-N
XLogP3.28
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate?
The IUPAC name of benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate (CID 46890693) is benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate.
What is the SMILES notation for benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate?
The canonical SMILES for benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate is O=C(Nc1ccc2c(=O)[nH]ccc2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate?
The InChIKey is OVOJELBHGONCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16-15-7-6-14(10-13(15)8-9-18-16)19-17(21)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)(H,19,21).
What are the key properties of benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate?
benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate has a molecular weight of 294.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-oxo-2H-isoquinolin-6-yl)carbamate is sourced from PubChem (CID 46890693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).