2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

C18H13F3N2O2 — CID 4907431

IUPAC2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESO=C1C2Cc3ccccc3CN2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-7-3-4-8-14(13)23-16(24)15-9-11-5-1-2-6-12(11)10-22(15)17(23)25/h1-8,15H,9-10H2
InChIKeyPUYFCFPXHCUXLN-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.60
Rot. Bonds1

About 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 4907431) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID4907431
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESO=C1C2Cc3ccccc3CN2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-7-3-4-8-14(13)23-16(24)15-9-11-5-1-2-6-12(11)10-22(15)17(23)25/h1-8,15H,9-10H2
InChIKeyPUYFCFPXHCUXLN-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4897900
(10aR)-2-(2-ethylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 92507578
(10aS)-2-(4-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7632350
2-(3-fluorophenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4891187
4-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]benzoic acid
CID 7082297
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7688638
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
(15S,19R)-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1047514
17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4158959
6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009992
2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 166228637

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 4907431) is 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is O=C1C2Cc3ccccc3CN2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is PUYFCFPXHCUXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)13-7-3-4-8-14(13)23-16(24)15-9-11-5-1-2-6-12(11)10-22(15)17(23)25/h1-8,15H,9-10H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 346.31 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 4907431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).