4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline

C22H18FN — CID 154589488

IUPAC4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2ncc(C)c3c2ccc2c(F)cccc23)c1
InChIInChI=1S/C22H18FN/c1-13-9-14(2)11-16(10-13)22-19-8-7-17-18(5-4-6-20(17)23)21(19)15(3)12-24-22/h4-12H,1-3H3
InChIKeyQBZZIHFRCORJOJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP6.12
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline

4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline (PubChem CID 154589488) has the molecular formula C22H18FN and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline
PubChem CID154589488
Molecular FormulaC22H18FN
Molecular Weight315.39 g/mol
Exact Mass315.14
IUPAC Name4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline
SMILESCc1cc(C)cc(-c2ncc(C)c3c2ccc2c(F)cccc23)c1
InChIInChI=1S/C22H18FN/c1-13-9-14(2)11-16(10-13)22-19-8-7-17-18(5-4-6-20(17)23)21(19)15(3)12-24-22/h4-12H,1-3H3
InChIKeyQBZZIHFRCORJOJ-UHFFFAOYSA-N
XLogP6.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.39
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethane;5-fluoro-3-methylquinoline
CID 156751037
1-(3,5-dimethylphenyl)-6-fluoro-8,9-dimethylbenzo[h]isoquinoline
CID 171576459
1-(3,5-dimethylphenyl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline
CID 160990308
5-(3-fluoro-5-methylphenyl)-1,6-naphthyridine
CID 162637917
8-tert-butyl-1-(3,5-dimethylphenyl)-4-methylbenzo[h]isoquinoline
CID 159294940
8,22-bis(2,6-difluorophenyl)octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaene
CID 58309419
1-(3-iodophenyl)-4-methylisoquinoline
CID 142439062
2-(3,5-dimethylphenyl)-4,5-dimethylpyridine
CID 129074691
10-chloro-4-(3,5-dimethylphenyl)benzo[h]quinazoline
CID 150583315
1-(3,5-dimethylphenyl)-6-(trifluoromethyl)benzo[h]isoquinoline
CID 155162146
ethane;8-fluoro-4-methylisoquinoline
CID 167523042
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
CID 154589558

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline (CID 154589488) is 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline is Cc1cc(C)cc(-c2ncc(C)c3c2ccc2c(F)cccc23)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline?
The InChIKey is QBZZIHFRCORJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN/c1-13-9-14(2)11-16(10-13)22-19-8-7-17-18(5-4-6-20(17)23)21(19)15(3)12-24-22/h4-12H,1-3H3.
What are the key properties of 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline?
4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline has a molecular weight of 315.39 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-7-fluoro-1-methylbenzo[f]isoquinoline is sourced from PubChem (CID 154589488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).