2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

C17H18F2N2O2 — CID 166228637

IUPAC2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESO=C1C2Cc3ccccc3CN2C(=O)N1C1CCC(F)(F)CC1
InChIInChI=1S/C17H18F2N2O2/c18-17(19)7-5-13(6-8-17)21-15(22)14-9-11-3-1-2-4-12(11)10-20(14)16(21)23/h1-4,13-14H,5-10H2
InChIKeyJAFVUSNCIHSZGC-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.95
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione

2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (PubChem CID 166228637) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
PubChem CID166228637
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
SMILESO=C1C2Cc3ccccc3CN2C(=O)N1C1CCC(F)(F)CC1
InChIInChI=1S/C17H18F2N2O2/c18-17(19)7-5-13(6-8-17)21-15(22)14-9-11-3-1-2-4-12(11)10-20(14)16(21)23/h1-4,13-14H,5-10H2
InChIKeyJAFVUSNCIHSZGC-UHFFFAOYSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione (CID 166228637) is 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is O=C1C2Cc3ccccc3CN2C(=O)N1C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
The InChIKey is JAFVUSNCIHSZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c18-17(19)7-5-13(6-8-17)21-15(22)14-9-11-3-1-2-4-12(11)10-20(14)16(21)23/h1-4,13-14H,5-10H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione?
2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione has a molecular weight of 320.34 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione is sourced from PubChem (CID 166228637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).