1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline

C27H24FNO — CID 169033840

IUPAC1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
SMILESCc1ccc2c(c1)oc1c(-c3nccc4cc(CC(C)C)ccc34)cc(C)c(F)c12
InChIInChI=1S/C27H24FNO/c1-15(2)11-18-6-8-20-19(14-18)9-10-29-26(20)22-13-17(4)25(28)24-21-7-5-16(3)12-23(21)30-27(22)24/h5-10,12-15H,11H2,1-4H3
InChIKeySJBSQWHSUOWCLC-UHFFFAOYSA-N
MW397.49 g/mol
LogP7.76
Rot. Bonds3

About 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline

1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline (PubChem CID 169033840) has the molecular formula C27H24FNO and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline.

Molecular Properties

Compound Name1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
PubChem CID169033840
Molecular FormulaC27H24FNO
Molecular Weight397.49 g/mol
Exact Mass397.18
IUPAC Name1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
SMILESCc1ccc2c(c1)oc1c(-c3nccc4cc(CC(C)C)ccc34)cc(C)c(F)c12
InChIInChI=1S/C27H24FNO/c1-15(2)11-18-6-8-20-19(14-18)9-10-29-26(20)22-13-17(4)25(28)24-21-7-5-16(3)12-23(21)30-27(22)24/h5-10,12-15H,11H2,1-4H3
InChIKeySJBSQWHSUOWCLC-UHFFFAOYSA-N
XLogP7.76
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline?
The IUPAC name of 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline (CID 169033840) is 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline.
What is the SMILES notation for 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline?
The canonical SMILES for 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline is Cc1ccc2c(c1)oc1c(-c3nccc4cc(CC(C)C)ccc34)cc(C)c(F)c12.
What is the InChIKey of 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline?
The InChIKey is SJBSQWHSUOWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO/c1-15(2)11-18-6-8-20-19(14-18)9-10-29-26(20)22-13-17(4)25(28)24-21-7-5-16(3)12-23(21)30-27(22)24/h5-10,12-15H,11H2,1-4H3.
What are the key properties of 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline?
1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline has a molecular weight of 397.49 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline is sourced from PubChem (CID 169033840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).