4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide

C24H18FN3O3 — CID 7581383

IUPAC4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C24H18FN3O3/c25-18-7-9-19(10-8-18)26-22(29)15-5-11-20(12-6-15)28-23(30)21-13-16-3-1-2-4-17(16)14-27(21)24(28)31/h1-12,21H,13-14H2,(H,26,29)/t21-/m0/s1
InChIKeyYESCEBJVKLTPBQ-NRFANRHFSA-N
MW415.42 g/mol
LogP3.97
Rot. Bonds3

About 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide

4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide (PubChem CID 7581383) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide
PubChem CID7581383
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C24H18FN3O3/c25-18-7-9-19(10-8-18)26-22(29)15-5-11-20(12-6-15)28-23(30)21-13-16-3-1-2-4-17(16)14-27(21)24(28)31/h1-12,21H,13-14H2,(H,26,29)/t21-/m0/s1
InChIKeyYESCEBJVKLTPBQ-NRFANRHFSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.97
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

(10aS)-2-(4-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7632350
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
CID 7082297
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoate
CID 7082296
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7688638
2-(3-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4891187
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-fluorophenyl)benzamide
CID 1292911
4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(4-fluorophenyl)benzamide
CID 2932945
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 23309059
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
N-(4-fluorophenyl)-4-(3-methylidene-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 89121245
4-fluoro-N-(4-pyrrol-1-ylphenyl)benzamide
CID 2768248

Frequently Asked Questions

What is the IUPAC name of 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide (CID 7581383) is 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide?
The InChIKey is YESCEBJVKLTPBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-18-7-9-19(10-8-18)26-22(29)15-5-11-20(12-6-15)28-23(30)21-13-16-3-1-2-4-17(16)14-27(21)24(28)31/h1-12,21H,13-14H2,(H,26,29)/t21-/m0/s1.
What are the key properties of 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide?
4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide has a molecular weight of 415.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 7581383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).