5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline

C17H13F2NO — CID 118326168

IUPAC5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline
SMILESCOc1cc(F)c(Cc2cccc3cnccc23)c(F)c1
InChIInChI=1S/C17H13F2NO/c1-21-13-8-16(18)15(17(19)9-13)7-11-3-2-4-12-10-20-6-5-14(11)12/h2-6,8-10H,7H2,1H3
InChIKeyXTUSSUGGUMAIJG-UHFFFAOYSA-N
MW285.29 g/mol
LogP4.11
Rot. Bonds3

About 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline

5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline (PubChem CID 118326168) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline.

Molecular Properties

Compound Name5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline
PubChem CID118326168
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline
SMILESCOc1cc(F)c(Cc2cccc3cnccc23)c(F)c1
InChIInChI=1S/C17H13F2NO/c1-21-13-8-16(18)15(17(19)9-13)7-11-3-2-4-12-10-20-6-5-14(11)12/h2-6,8-10H,7H2,1H3
InChIKeyXTUSSUGGUMAIJG-UHFFFAOYSA-N
XLogP4.11
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Papaverine
CID 4680
Papaverine Hydrochloride
CID 6084
4-[2-(4-Methoxy-phenyl)-vinyl]-pyridine
CID 735606
6,7-Dimethoxyisoquinoline
CID 177578
4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Methoxynaphthalen-2-yl)-4-methylpyridine
CID 25034430
3-{[(1E)-5-methoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539769
(3-Pyridylmethylene)indane 11b
CID 6539770
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline?
The IUPAC name of 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline (CID 118326168) is 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline.
What is the SMILES notation for 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline?
The canonical SMILES for 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline is COc1cc(F)c(Cc2cccc3cnccc23)c(F)c1.
What is the InChIKey of 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline?
The InChIKey is XTUSSUGGUMAIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO/c1-21-13-8-16(18)15(17(19)9-13)7-11-3-2-4-12-10-20-6-5-14(11)12/h2-6,8-10H,7H2,1H3.
What are the key properties of 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline?
5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline has a molecular weight of 285.29 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluoro-4-methoxyphenyl)methyl]isoquinoline is sourced from PubChem (CID 118326168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).