1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline

C22H24FN3 — CID 134358935

IUPAC1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
SMILESCCc1cccc2c1ncn2C1=NC(C)(C)C(C)(C)c2c(F)cccc21
InChIInChI=1S/C22H24FN3/c1-6-14-9-7-12-17-19(14)24-13-26(17)20-15-10-8-11-16(23)18(15)21(2,3)22(4,5)25-20/h7-13H,6H2,1-5H3
InChIKeyXZLWOVDCSVKMAH-UHFFFAOYSA-N
MW349.45 g/mol
LogP5.10
Rot. Bonds1

About 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline

1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline (PubChem CID 134358935) has the molecular formula C22H24FN3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline.

Molecular Properties

Compound Name1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
PubChem CID134358935
Molecular FormulaC22H24FN3
Molecular Weight349.45 g/mol
Exact Mass349.20
IUPAC Name1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
SMILESCCc1cccc2c1ncn2C1=NC(C)(C)C(C)(C)c2c(F)cccc21
InChIInChI=1S/C22H24FN3/c1-6-14-9-7-12-17-19(14)24-13-26(17)20-15-10-8-11-16(23)18(15)21(2,3)22(4,5)25-20/h7-13H,6H2,1-5H3
InChIKeyXZLWOVDCSVKMAH-UHFFFAOYSA-N
XLogP5.10
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 134358932
3,3,4,4-tetramethyl-1-(4-methylbenzimidazol-1-yl)isoquinoline
CID 134358940
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
1-ethyl-2,3-difluorobenzene;methanamine
CID 143205868
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 135306228
5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 141337227
azane;2,4-diethyl-1-methylbenzimidazole
CID 69090242
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
CID 138617290

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
The IUPAC name of 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline (CID 134358935) is 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline.
What is the SMILES notation for 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
The canonical SMILES for 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline is CCc1cccc2c1ncn2C1=NC(C)(C)C(C)(C)c2c(F)cccc21.
What is the InChIKey of 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
The InChIKey is XZLWOVDCSVKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3/c1-6-14-9-7-12-17-19(14)24-13-26(17)20-15-10-8-11-16(23)18(15)21(2,3)22(4,5)25-20/h7-13H,6H2,1-5H3.
What are the key properties of 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline has a molecular weight of 349.45 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline is sourced from PubChem (CID 134358935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).