5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline

C28H24FNO — CID 170683640

IUPAC5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
SMILESCc1cc(-c2ncc(F)c3c(C4CCCCC4)cccc23)c2oc3ccccc3c2c1
InChIInChI=1S/C28H24FNO/c1-17-14-22-20-10-5-6-13-25(20)31-28(22)23(15-17)27-21-12-7-11-19(18-8-3-2-4-9-18)26(21)24(29)16-30-27/h5-7,10-16,18H,2-4,8-9H2,1H3
InChIKeyRTQVWJHNGAQRNE-UHFFFAOYSA-N
MW409.50 g/mol
LogP8.30
Rot. Bonds2

About 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline

5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline (PubChem CID 170683640) has the molecular formula C28H24FNO and a molecular weight of 409.50 g/mol. Its IUPAC name is 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline.

Molecular Properties

Compound Name5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
PubChem CID170683640
Molecular FormulaC28H24FNO
Molecular Weight409.50 g/mol
Exact Mass409.18
IUPAC Name5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
SMILESCc1cc(-c2ncc(F)c3c(C4CCCCC4)cccc23)c2oc3ccccc3c2c1
InChIInChI=1S/C28H24FNO/c1-17-14-22-20-10-5-6-13-25(20)31-28(22)23(15-17)27-21-12-7-11-19(18-8-3-2-4-9-18)26(21)24(29)16-30-27/h5-7,10-16,18H,2-4,8-9H2,1H3
InChIKeyRTQVWJHNGAQRNE-UHFFFAOYSA-N
XLogP8.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683602
5-fluoro-1-(2-methyldibenzofuran-4-yl)-4-propan-2-ylisoquinoline
CID 170683645
8-(5-cyclopentylisoquinolin-1-yl)-2,6-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 169055491
6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683685
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)naphthalen-2-amine
CID 170300885
7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)aniline
CID 170300560
3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
CID 118333169
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)aniline
CID 170302903
3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
CID 121274506
5-dibenzofuran-4-yl-4-azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13-hexaene
CID 176845056

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
The IUPAC name of 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline (CID 170683640) is 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline.
What is the SMILES notation for 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
The canonical SMILES for 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline is Cc1cc(-c2ncc(F)c3c(C4CCCCC4)cccc23)c2oc3ccccc3c2c1.
What is the InChIKey of 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
The InChIKey is RTQVWJHNGAQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO/c1-17-14-22-20-10-5-6-13-25(20)31-28(22)23(15-17)27-21-12-7-11-19(18-8-3-2-4-9-18)26(21)24(29)16-30-27/h5-7,10-16,18H,2-4,8-9H2,1H3.
What are the key properties of 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline has a molecular weight of 409.50 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline is sourced from PubChem (CID 170683640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).