benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate

C17H12N2O5 — CID 11623986

IUPACbenzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate
SMILESO=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1
InChIInChI=1S/C17H12N2O5/c20-14-13-11(15(21)19-16(14)22)7-4-8-12(13)18-17(23)24-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H,19,21,22)
InChIKeyYTPPVXLJEJWIHN-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.89
Rot. Bonds3

About benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate

benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate (PubChem CID 11623986) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate
PubChem CID11623986
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Namebenzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate
SMILESO=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1
InChIInChI=1S/C17H12N2O5/c20-14-13-11(15(21)19-16(14)22)7-4-8-12(13)18-17(23)24-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H,19,21,22)
InChIKeyYTPPVXLJEJWIHN-UHFFFAOYSA-N
XLogP1.89
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
CID 24883486
(1S)-1-(3-chlorophenyl)-2-oxo-2-((1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino)ethyl acetate
CID 46937155
2-phenyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 11544054
Methyl 3-nitro-5-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]benzoate
CID 11574810
Phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate
CID 11632008
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11652262
4-fluoro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11695300
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11702560
2-(4-fluorophenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 11652763
6-Oxo-5,6-dihydro-phenanthridine-3-carboxylic acid methyl ester
CID 44291541
methyl 2-[(3,4-dihydro-2(1H)-isoquinolinylacetyl)amino]benzoate
CID 2978941
Methyl 2-((3,4-dihydro-3,4-dioxo-1-naphthalenyl)amino)benzoate
CID 163944

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate?
The IUPAC name of benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate (CID 11623986) is benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate.
What is the SMILES notation for benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate?
The canonical SMILES for benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate is O=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate?
The InChIKey is YTPPVXLJEJWIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-14-13-11(15(21)19-16(14)22)7-4-8-12(13)18-17(23)24-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H,19,21,22).
What are the key properties of benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate?
benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate has a molecular weight of 324.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate is sourced from PubChem (CID 11623986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).