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

C23H24FN3 — CID 134358932

IUPAC1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
SMILESCC1(C)N=C(n2cnc3c(C4CC4)cccc32)c2cccc(F)c2C1(C)C
InChIInChI=1S/C23H24FN3/c1-22(2)19-16(8-5-9-17(19)24)21(26-23(22,3)4)27-13-25-20-15(14-11-12-14)7-6-10-18(20)27/h5-10,13-14H,11-12H2,1-4H3
InChIKeyAZSHZKBLJZZTJX-UHFFFAOYSA-N
MW361.46 g/mol
LogP5.42
Rot. Bonds1

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

1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline (PubChem CID 134358932) has the molecular formula C23H24FN3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline.

Molecular Properties

Compound Name1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
PubChem CID134358932
Molecular FormulaC23H24FN3
Molecular Weight361.46 g/mol
Exact Mass361.20
IUPAC Name1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
SMILESCC1(C)N=C(n2cnc3c(C4CC4)cccc32)c2cccc(F)c2C1(C)C
InChIInChI=1S/C23H24FN3/c1-22(2)19-16(8-5-9-17(19)24)21(26-23(22,3)4)27-13-25-20-15(14-11-12-14)7-6-10-18(20)27/h5-10,13-14H,11-12H2,1-4H3
InChIKeyAZSHZKBLJZZTJX-UHFFFAOYSA-N
XLogP5.42
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 134358935
3,3,4,4-tetramethyl-1-(4-methylbenzimidazol-1-yl)isoquinoline
CID 134358940
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
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-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
ethane;4-fluoro-1-methylbenzimidazole
CID 144723199
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal
CID 142565779
1-[4-(1-methylpiperidin-4-yl)benzimidazol-1-yl]-4-phenylbutan-1-one
CID 167658829

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
The IUPAC name of 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline (CID 134358932) is 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline.
What is the SMILES notation for 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
The canonical SMILES for 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline is CC1(C)N=C(n2cnc3c(C4CC4)cccc32)c2cccc(F)c2C1(C)C.
What is the InChIKey of 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
The InChIKey is AZSHZKBLJZZTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3/c1-22(2)19-16(8-5-9-17(19)24)21(26-23(22,3)4)27-13-25-20-15(14-11-12-14)7-6-10-18(20)27/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline?
1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline has a molecular weight of 361.46 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylbenzimidazol-1-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline is sourced from PubChem (CID 134358932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).