6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline

C29H26FNO2 — CID 170683609

IUPAC6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
SMILESCC(C)c1cc(-c2nc(C3CCOCC3)cc3cc(F)ccc23)c2oc3ccccc3c2c1
InChIInChI=1S/C29H26FNO2/c1-17(2)19-14-24-23-5-3-4-6-27(23)33-29(24)25(15-19)28-22-8-7-21(30)13-20(22)16-26(31-28)18-9-11-32-12-10-18/h3-8,13-18H,9-12H2,1-2H3
InChIKeyIXCXVDCSEGKTRD-UHFFFAOYSA-N
MW439.53 g/mol
LogP7.96
Rot. Bonds3

About 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline

6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline (PubChem CID 170683609) has the molecular formula C29H26FNO2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline.

Molecular Properties

Compound Name6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
PubChem CID170683609
Molecular FormulaC29H26FNO2
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
SMILESCC(C)c1cc(-c2nc(C3CCOCC3)cc3cc(F)ccc23)c2oc3ccccc3c2c1
InChIInChI=1S/C29H26FNO2/c1-17(2)19-14-24-23-5-3-4-6-27(23)33-29(24)25(15-19)28-22-8-7-21(30)13-20(22)16-26(31-28)18-9-11-32-12-10-18/h3-8,13-18H,9-12H2,1-2H3
InChIKeyIXCXVDCSEGKTRD-UHFFFAOYSA-N
XLogP7.96
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline with MolForge

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Related Compounds

3-cyclopentyl-7-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683726
4-cyclopentyl-5-fluoro-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline
CID 170683602
7-fluoro-2-(oxan-4-yl)-4-propan-2-ylquinoline
CID 175841366
2-(2-propan-2-yldibenzofuran-4-yl)pyridine
CID 156686806
4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
4-bromo-2-propan-2-yldibenzofuran
CID 166912960
7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
6-fluoro-2-(2-methyldibenzofuran-4-yl)-4-(2-methylpropyl)quinoline
CID 162494248
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
2-dibenzofuran-4-yl-5-propan-2-ylpyridine
CID 71236317

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The IUPAC name of 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline (CID 170683609) is 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline.
What is the SMILES notation for 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The canonical SMILES for 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline is CC(C)c1cc(-c2nc(C3CCOCC3)cc3cc(F)ccc23)c2oc3ccccc3c2c1.
What is the InChIKey of 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
The InChIKey is IXCXVDCSEGKTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO2/c1-17(2)19-14-24-23-5-3-4-6-27(23)33-29(24)25(15-19)28-22-8-7-21(30)13-20(22)16-26(31-28)18-9-11-32-12-10-18/h3-8,13-18H,9-12H2,1-2H3.
What are the key properties of 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline?
6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline has a molecular weight of 439.53 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(oxan-4-yl)-1-(2-propan-2-yldibenzofuran-4-yl)isoquinoline is sourced from PubChem (CID 170683609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).