3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline

C29H26FNO — CID 170683726

IUPAC3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
SMILESCC(C)c1cc(-c2nc(C3CCCC3)cc3ccc(F)cc23)c2oc3ccccc3c2c1
InChIInChI=1S/C29H26FNO/c1-17(2)20-13-24-22-9-5-6-10-27(22)32-29(24)25(14-20)28-23-16-21(30)12-11-19(23)15-26(31-28)18-7-3-4-8-18/h5-6,9-18H,3-4,7-8H2,1-2H3
InChIKeyXCPHWZPRGHYUMC-UHFFFAOYSA-N
MW423.53 g/mol
LogP8.72
Rot. Bonds3

About 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline

3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline (PubChem CID 170683726) has the molecular formula C29H26FNO and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline.

Molecular Properties

Compound Name3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
PubChem CID170683726
Molecular FormulaC29H26FNO
Molecular Weight423.53 g/mol
Exact Mass423.20
IUPAC Name3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
SMILESCC(C)c1cc(-c2nc(C3CCCC3)cc3ccc(F)cc23)c2oc3ccccc3c2c1
InChIInChI=1S/C29H26FNO/c1-17(2)20-13-24-22-9-5-6-10-27(22)32-29(24)25(14-20)28-23-16-21(30)12-11-19(23)15-26(31-28)18-7-3-4-8-18/h5-6,9-18H,3-4,7-8H2,1-2H3
InChIKeyXCPHWZPRGHYUMC-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

6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683609
4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683602
4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
2-(2-propan-2-yldibenzofuran-4-yl)pyridine
CID 156686806
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
4-bromo-2-propan-2-yldibenzofuran
CID 166912960
5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683640
6-fluoro-2-(2-methyldibenzofuran-4-yl)-4-(2-methylpropyl)quinoline
CID 162494248
7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
2-dibenzofuran-4-yl-4-propan-2-ylpyridine
CID 71236331
4-(4-propan-2-yl-2-pyridinyl)-[1]benzofuro[3,2-c]pyridine
CID 90140758
4-(4-cyclohexyl-2-pyridinyl)-[1]benzofuro[3,2-c]pyridine
CID 155612348

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The IUPAC name of 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline (CID 170683726) is 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline.
What is the SMILES notation for 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The canonical SMILES for 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline is CC(C)c1cc(-c2nc(C3CCCC3)cc3ccc(F)cc23)c2oc3ccccc3c2c1.
What is the InChIKey of 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The InChIKey is XCPHWZPRGHYUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO/c1-17(2)20-13-24-22-9-5-6-10-27(22)32-29(24)25(14-20)28-23-16-21(30)12-11-19(23)15-26(31-28)18-7-3-4-8-18/h5-6,9-18H,3-4,7-8H2,1-2H3.
What are the key properties of 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
3-cyclopentyl-7-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 3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline is sourced from PubChem (CID 170683726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).