4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid

C18H14N2O4 — CID 7082297

IUPAC4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C18H14N2O4/c21-16-15-9-12-3-1-2-4-13(12)10-19(15)18(24)20(16)14-7-5-11(6-8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23)/t15-/m1/s1
InChIKeyDSQWDJQXFPYPEK-OAHLLOKOSA-N
MW322.32 g/mol
LogP2.28
Rot. Bonds2

About 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid

4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid (PubChem CID 7082297) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
PubChem CID7082297
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C18H14N2O4/c21-16-15-9-12-3-1-2-4-13(12)10-19(15)18(24)20(16)14-7-5-11(6-8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23)/t15-/m1/s1
InChIKeyDSQWDJQXFPYPEK-OAHLLOKOSA-N
XLogP2.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 3788765
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoate
CID 7082296
(10aS)-2-(4-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7632350
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7688638
4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide
CID 7581383
2-(3-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4891187
2-(2-methylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4897900
2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4907431
(10aR)-2-(2-ethylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 92507578
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
CID 7646877
(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40555366
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzamide
CID 51808630

Frequently Asked Questions

What is the IUPAC name of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid?
The IUPAC name of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid (CID 7082297) is 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid?
The canonical SMILES for 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid?
The InChIKey is DSQWDJQXFPYPEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-16-15-9-12-3-1-2-4-13(12)10-19(15)18(24)20(16)14-7-5-11(6-8-14)17(22)23/h1-8,15H,9-10H2,(H,22,23)/t15-/m1/s1.
What are the key properties of 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid?
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid is sourced from PubChem (CID 7082297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).