4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride

C17H16FN3O2 — CID 10543188

IUPAC4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride
SMILESC[N+]1(C)CCNc2c1ccc1c2C(=O)c2cnccc2C1=O.[F-]
InChIInChI=1S/C17H15N3O2.FH/c1-20(2)8-7-19-15-13(20)4-3-11-14(15)17(22)12-9-18-6-5-10(12)16(11)21;/h3-6,9H,7-8H2,1-2H3;1H
InChIKeyQPZDCEUXLKLXQI-UHFFFAOYSA-N
MW313.33 g/mol
LogP-1.15
Rot. Bonds

About 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride

4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride (PubChem CID 10543188) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride.

Molecular Properties

Compound Name4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride
PubChem CID10543188
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride
SMILESC[N+]1(C)CCNc2c1ccc1c2C(=O)c2cnccc2C1=O.[F-]
InChIInChI=1S/C17H15N3O2.FH/c1-20(2)8-7-19-15-13(20)4-3-11-14(15)17(22)12-9-18-6-5-10(12)16(11)21;/h3-6,9H,7-8H2,1-2H3;1H
InChIKeyQPZDCEUXLKLXQI-UHFFFAOYSA-N
XLogP-1.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride with MolForge

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Related Compounds

4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione
CID 10543189
4-methyl-2,3-dihydro-1H-isoquinolino[6,7-f]quinoxaline-7,12-dione
CID 10802622
3-methyl-8,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene-9,11-dione
CID 141071006
8,9-dimethyl-6H-pyrido[4,3-b]carbazole-5,11-dione
CID 155200944
6,9-bis(1-aminoethylamino)benzo[g]isoquinoline-5,10-dione
CID 67691791
6,9-bis[1,1-bis(4-oxidomorpholin-4-ium-4-yl)ethylamino]benzo[g]isoquinoline-5,10-dione
CID 87969663
8-chloroindeno[1,2-c]pyridin-5-one
CID 24975558
6,9-bis[3-(1-oxidoaziridin-1-ium-1-yl)propylamino]benzo[g]isoquinoline-5,10-dione
CID 11590219
6-fluoro-9-methoxybenzo[g]isoquinoline-5,10-dione
CID 10706275
7-bromoindeno[1,2-c]pyridin-5-one
CID 19093448
5,12-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,14,16,18,20-nonaene-9,11-dione
CID 23448044
9-(benzenesulfonyl)-6H-pyrido[4,3-b]carbazole-5,11-dione
CID 155200936

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride?
The IUPAC name of 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride (CID 10543188) is 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride.
What is the SMILES notation for 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride?
The canonical SMILES for 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride is C[N+]1(C)CCNc2c1ccc1c2C(=O)c2cnccc2C1=O.[F-].
What is the InChIKey of 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride?
The InChIKey is QPZDCEUXLKLXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.FH/c1-20(2)8-7-19-15-13(20)4-3-11-14(15)17(22)12-9-18-6-5-10(12)16(11)21;/h3-6,9H,7-8H2,1-2H3;1H.
What are the key properties of 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride?
4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride has a molecular weight of 313.33 g/mol, XLogP of -1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2,3-dihydro-1H-isoquinolino[7,6-f]quinoxalin-4-ium-7,12-dione fluoride is sourced from PubChem (CID 10543188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).