6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline

C27H24FNO — CID 170683685

IUPAC6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
SMILESCc1cc(-c2nccc3cc(CC(C)(C)C)c(F)cc23)c2oc3ccccc3c2c1
InChIInChI=1S/C27H24FNO/c1-16-11-21-19-7-5-6-8-24(19)30-26(21)22(12-16)25-20-14-23(28)18(15-27(2,3)4)13-17(20)9-10-29-25/h5-14H,15H2,1-4H3
InChIKeyMHKYQSRFCAWFJW-UHFFFAOYSA-N
MW397.49 g/mol
LogP7.84
Rot. Bonds2

About 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline

6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline (PubChem CID 170683685) has the molecular formula C27H24FNO and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
PubChem CID170683685
Molecular FormulaC27H24FNO
Molecular Weight397.49 g/mol
Exact Mass397.18
IUPAC Name6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
SMILESCc1cc(-c2nccc3cc(CC(C)(C)C)c(F)cc23)c2oc3ccccc3c2c1
InChIInChI=1S/C27H24FNO/c1-16-11-21-19-7-5-6-8-24(19)30-26(21)22(12-16)25-20-14-23(28)18(15-27(2,3)4)13-17(20)9-10-29-25/h5-14H,15H2,1-4H3
InChIKeyMHKYQSRFCAWFJW-UHFFFAOYSA-N
XLogP7.84
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
1-(8-tert-butyl-7-fluoro-2-methyldibenzofuran-4-yl)-6-methylisoquinoline
CID 169033827
5-fluoro-1-(2-methyldibenzofuran-4-yl)-4-propan-2-ylisoquinoline
CID 170683645
1-(8-fluoro-2-methyl-7-propan-2-yldibenzofuran-4-yl)-6-(2-methylpropyl)isoquinoline
CID 170219842
5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683640
7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline
CID 157423361
1-(3,5-dimethyl-2-propan-2-yl-1-benzofuran-7-yl)-6-(2,2-dimethylpropyl)isoquinoline
CID 167258916
8-tert-butyl-4-dibenzofuran-4-ylbenzo[f]isoquinoline
CID 118566739
1-(7-fluorodibenzofuran-4-yl)isoquinoline
CID 164797559
3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline
CID 176812433
6-tert-butyl-1-(2,3,5-trimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258293
6-(2,2-dimethylpropyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258518

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
The IUPAC name of 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline (CID 170683685) is 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
The canonical SMILES for 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline is Cc1cc(-c2nccc3cc(CC(C)(C)C)c(F)cc23)c2oc3ccccc3c2c1.
What is the InChIKey of 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
The InChIKey is MHKYQSRFCAWFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO/c1-16-11-21-19-7-5-6-8-24(19)30-26(21)22(12-16)25-20-14-23(28)18(15-27(2,3)4)13-17(20)9-10-29-25/h5-14H,15H2,1-4H3.
What are the key properties of 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline?
6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline has a molecular weight of 397.49 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline is sourced from PubChem (CID 170683685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).