1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline

C27H24FNO — CID 169033827

IUPAC1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
SMILESCc1ccc2c(-c3cc(C)cc4c3oc3cc(F)c(C(C)(C)C)cc34)nccc2c1
InChIInChI=1S/C27H24FNO/c1-15-6-7-18-17(10-15)8-9-29-25(18)21-12-16(2)11-20-19-13-22(27(3,4)5)23(28)14-24(19)30-26(20)21/h6-14H,1-5H3
InChIKeyKNJBGRGWLWSHGU-UHFFFAOYSA-N
MW397.49 g/mol
LogP7.85
Rot. Bonds1

About 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline

1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline (PubChem CID 169033827) has the molecular formula C27H24FNO and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline.

Molecular Properties

Compound Name1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
PubChem CID169033827
Molecular FormulaC27H24FNO
Molecular Weight397.49 g/mol
Exact Mass397.18
IUPAC Name1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
SMILESCc1ccc2c(-c3cc(C)cc4c3oc3cc(F)c(C(C)(C)C)cc34)nccc2c1
InChIInChI=1S/C27H24FNO/c1-15-6-7-18-17(10-15)8-9-29-25(18)21-12-16(2)11-20-19-13-22(27(3,4)5)23(28)14-24(19)30-26(20)21/h6-14H,1-5H3
InChIKeyKNJBGRGWLWSHGU-UHFFFAOYSA-N
XLogP7.85
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(8-fluoro-2-methyl-7-propan-2-yldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
CID 170219842
6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258293
6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683685
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
1-(1-fluoro-2,7-dimethyldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
CID 169033840
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
CID 167258916
8-tert-butyl-4-(2,7-dimethyldibenzofuran-4-yl)-2,10-dimethylbenzo[h]quinazoline
CID 162692667
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2-methylpropyl)isoquinoline
CID 167258911
7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258518
1-(7-fluorodibenzofuran-4-yl)isoquinoline
CID 164797559
7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500342

Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline?
The IUPAC name of 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline (CID 169033827) is 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline.
What is the SMILES notation for 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline?
The canonical SMILES for 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline is Cc1ccc2c(-c3cc(C)cc4c3oc3cc(F)c(C(C)(C)C)cc34)nccc2c1.
What is the InChIKey of 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline?
The InChIKey is KNJBGRGWLWSHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO/c1-15-6-7-18-17(10-15)8-9-29-25(18)21-12-16(2)11-20-19-13-22(27(3,4)5)23(28)14-24(19)30-26(20)21/h6-14H,1-5H3.
What are the key properties of 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline?
1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline has a molecular weight of 397.49 g/mol, XLogP of 7.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline is sourced from PubChem (CID 169033827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).