6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline

C25H22F3NO — CID 167258509

IUPAC6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc2c(F)c(C)cc(-c3nccc4cc(C5CCC(F)(F)CC5)ccc34)c2o1
InChIInChI=1S/C25H22F3NO/c1-14-11-21(24-20(22(14)26)12-15(2)30-24)23-19-4-3-17(13-18(19)7-10-29-23)16-5-8-25(27,28)9-6-16/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3
InChIKeyNWNWNBYGQZSEHV-UHFFFAOYSA-N
MW409.45 g/mol
LogP7.70
Rot. Bonds2

About 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline

6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline (PubChem CID 167258509) has the molecular formula C25H22F3NO and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline.

Molecular Properties

Compound Name6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
PubChem CID167258509
Molecular FormulaC25H22F3NO
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc2c(F)c(C)cc(-c3nccc4cc(C5CCC(F)(F)CC5)ccc34)c2o1
InChIInChI=1S/C25H22F3NO/c1-14-11-21(24-20(22(14)26)12-15(2)30-24)23-19-4-3-17(13-18(19)7-10-29-23)16-5-8-25(27,28)9-6-16/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3
InChIKeyNWNWNBYGQZSEHV-UHFFFAOYSA-N
XLogP7.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline
CID 167259518
6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258518
6-cyclopentyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258283
6-cyclohexyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258297
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline
CID 167259555
1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543
carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847271
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 155638963
1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
CID 169033840
6-cyclopentyl-1-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)isoquinoline
CID 165383651
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)naphthalen-2-yl]isoquinoline
CID 156621924

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
The IUPAC name of 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline (CID 167258509) is 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline.
What is the SMILES notation for 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
The canonical SMILES for 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline is Cc1cc2c(F)c(C)cc(-c3nccc4cc(C5CCC(F)(F)CC5)ccc34)c2o1.
What is the InChIKey of 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
The InChIKey is NWNWNBYGQZSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO/c1-14-11-21(24-20(22(14)26)12-15(2)30-24)23-19-4-3-17(13-18(19)7-10-29-23)16-5-8-25(27,28)9-6-16/h3-4,7,10-13,16H,5-6,8-9H2,1-2H3.
What are the key properties of 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline?
6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline has a molecular weight of 409.45 g/mol, XLogP of 7.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline is sourced from PubChem (CID 167258509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).