4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline

C29H26FNO — CID 170683602

IUPAC4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
SMILESCC(C)c1cc(-c2ncc(C3CCCC3)c3c(F)cccc23)c2oc3ccccc3c2c1
InChIInChI=1S/C29H26FNO/c1-17(2)19-14-22-20-10-5-6-13-26(20)32-29(22)23(15-19)28-21-11-7-12-25(30)27(21)24(16-31-28)18-8-3-4-9-18/h5-7,10-18H,3-4,8-9H2,1-2H3
InChIKeyWMXXSFAIQZPEHY-UHFFFAOYSA-N
MW423.53 g/mol
LogP8.72
Rot. Bonds3

About 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline

4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline (PubChem CID 170683602) has the molecular formula C29H26FNO and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline.

Molecular Properties

Compound Name4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
PubChem CID170683602
Molecular FormulaC29H26FNO
Molecular Weight423.53 g/mol
Exact Mass423.20
IUPAC Name4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
SMILESCC(C)c1cc(-c2ncc(C3CCCC3)c3c(F)cccc23)c2oc3ccccc3c2c1
InChIInChI=1S/C29H26FNO/c1-17(2)19-14-22-20-10-5-6-13-26(20)32-29(22)23(15-19)28-21-11-7-12-25(30)27(21)24(16-31-28)18-8-3-4-9-18/h5-7,10-18H,3-4,8-9H2,1-2H3
InChIKeyWMXXSFAIQZPEHY-UHFFFAOYSA-N
XLogP8.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683640
5-fluoro-1-(2-methyldibenzofuran-4-yl)-4-propan-2-ylisoquinoline
CID 170683645
3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683726
4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683609
2-(2-propan-2-yldibenzofuran-4-yl)pyridine
CID 156686806
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
2-dibenzofuran-4-yl-5-propan-2-ylpyridine
CID 71236317
4-bromo-2-propan-2-yldibenzofuran
CID 166912960
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
[4-[dibenzofuran-4-yl-[3,8-dicyclopentyl-6-[dibenzofuran-4-yl-(4-trimethylsilylphenyl)methyl]pyren-1-yl]methyl]phenyl]-trimethylsilane
CID 167410358
2-dibenzofuran-4-yl-4-propan-2-ylpyridine
CID 71236331

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The IUPAC name of 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline (CID 170683602) is 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline.
What is the SMILES notation for 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The canonical SMILES for 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline is CC(C)c1cc(-c2ncc(C3CCCC3)c3c(F)cccc23)c2oc3ccccc3c2c1.
What is the InChIKey of 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The InChIKey is WMXXSFAIQZPEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO/c1-17(2)19-14-22-20-10-5-6-13-26(20)32-29(22)23(15-19)28-21-11-7-12-25(30)27(21)24(16-31-28)18-8-3-4-9-18/h5-7,10-18H,3-4,8-9H2,1-2H3.
What are the key properties of 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline has a molecular weight of 423.53 g/mol, XLogP of 8.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline is sourced from PubChem (CID 170683602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).