6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline

C26H25F2NO — CID 167259518

IUPAC6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc2cc(C(C)C)cc(-c3nccc4cc(C5CCC(F)(F)C5)ccc34)c2o1
InChIInChI=1S/C26H25F2NO/c1-15(2)20-12-21-10-16(3)30-25(21)23(13-20)24-22-5-4-17(11-18(22)7-9-29-24)19-6-8-26(27,28)14-19/h4-5,7,9-13,15,19H,6,8,14H2,1-3H3
InChIKeyPFGGNAAXABFBCJ-UHFFFAOYSA-N
MW405.49 g/mol
LogP7.98
Rot. Bonds3

About 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline

6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline (PubChem CID 167259518) has the molecular formula C26H25F2NO and a molecular weight of 405.49 g/mol. Its IUPAC name is 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline.

Molecular Properties

Compound Name6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline
PubChem CID167259518
Molecular FormulaC26H25F2NO
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline
SMILESCc1cc2cc(C(C)C)cc(-c3nccc4cc(C5CCC(F)(F)C5)ccc34)c2o1
InChIInChI=1S/C26H25F2NO/c1-15(2)20-12-21-10-16(3)30-25(21)23(13-20)24-22-5-4-17(11-18(22)7-9-29-24)19-6-8-26(27,28)14-19/h4-5,7,9-13,15,19H,6,8,14H2,1-3H3
InChIKeyPFGGNAAXABFBCJ-UHFFFAOYSA-N
XLogP7.98
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline with MolForge

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Related Compounds

1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543
6-(4,4-difluorocyclohexyl)-1-(4-fluoro-2,5-dimethyl-1-benzofuran-7-yl)isoquinoline
CID 167258509
1-[(1S)-3,3-difluorocyclopentyl]-4-propan-2-ylbenzene
CID 59166669
6-cyclopentyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258283
6-cyclohexyl-1-(5-methyl-1-benzofuran-7-yl)isoquinoline
CID 167258297
1-chloro-6-(3,3-dimethylcyclopentyl)isoquinoline
CID 171430158
6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 170221954
6-cyclopentyl-1-[2-(2-methylpropyl)dibenzofuran-4-yl]isoquinoline
CID 166913046
7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248
1-(5-cyclopentyl-1-benzofuran-7-yl)-6-methylisoquinoline
CID 167259555
carbanide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(4,4-difluorocyclohexyl)-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;iridium
CID 168847271
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline?
The IUPAC name of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline (CID 167259518) is 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline.
What is the SMILES notation for 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline?
The canonical SMILES for 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline is Cc1cc2cc(C(C)C)cc(-c3nccc4cc(C5CCC(F)(F)C5)ccc34)c2o1.
What is the InChIKey of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline?
The InChIKey is PFGGNAAXABFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO/c1-15(2)20-12-21-10-16(3)30-25(21)23(13-20)24-22-5-4-17(11-18(22)7-9-29-24)19-6-8-26(27,28)14-19/h4-5,7,9-13,15,19H,6,8,14H2,1-3H3.
What are the key properties of 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline?
6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline has a molecular weight of 405.49 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluorocyclopentyl)-1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)isoquinoline is sourced from PubChem (CID 167259518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).