3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline

C25H24FN — CID 70127622

IUPAC3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline
SMILESC=CCc1ccc2cc(-c3ccc(C#CCCCC(C)F)cc3)ncc2c1
InChIInChI=1S/C25H24FN/c1-3-7-21-12-15-23-17-25(27-18-24(23)16-21)22-13-10-20(11-14-22)9-6-4-5-8-19(2)26/h3,10-19H,1,4-5,7-8H2,2H3
InChIKeyUYWAUDDSYXKBOH-UHFFFAOYSA-N
MW357.47 g/mol
LogP6.51
Rot. Bonds6

About 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline

3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline (PubChem CID 70127622) has the molecular formula C25H24FN and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline.

Molecular Properties

Compound Name3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline
PubChem CID70127622
Molecular FormulaC25H24FN
Molecular Weight357.47 g/mol
Exact Mass357.19
IUPAC Name3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline
SMILESC=CCc1ccc2cc(-c3ccc(C#CCCCC(C)F)cc3)ncc2c1
InChIInChI=1S/C25H24FN/c1-3-7-21-12-15-23-17-25(27-18-24(23)16-21)22-13-10-20(11-14-22)9-6-4-5-8-19(2)26/h3,10-19H,1,4-5,7-8H2,2H3
InChIKeyUYWAUDDSYXKBOH-UHFFFAOYSA-N
XLogP6.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine
CID 70128636
2-[6-(6-fluorohept-1-ynyl)naphthalen-2-yl]-6-prop-2-enylpyridine
CID 67636736
6-(6-fluorohept-1-ynyl)-2-prop-2-enylquinoxaline
CID 67637129
2-[5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enoxyphenyl)phenyl]pyrazine
CID 67636520
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
CID 70126664
7-[3-(4-prop-2-enylphenyl)isoquinolin-7-yl]hept-6-en-2-ol
CID 70263038
2-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70127709
2-[3-(6-fluorohept-1-ynyl)phenyl]-3-(4-prop-2-enoxyphenyl)pyrazine
CID 67657277
3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70128253
2-[4-(6-fluorohept-1-ynyl)-3-(4-prop-2-enoxyphenyl)phenyl]pyrimidine
CID 67636379
7-[6-(6-prop-2-enylnaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70263718
3-(6-fluoroheptyl)-6-(4-prop-2-enylphenyl)pyridazine
CID 67637563

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline?
The IUPAC name of 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline (CID 70127622) is 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline.
What is the SMILES notation for 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline?
The canonical SMILES for 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline is C=CCc1ccc2cc(-c3ccc(C#CCCCC(C)F)cc3)ncc2c1.
What is the InChIKey of 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline?
The InChIKey is UYWAUDDSYXKBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN/c1-3-7-21-12-15-23-17-25(27-18-24(23)16-21)22-13-10-20(11-14-22)9-6-4-5-8-19(2)26/h3,10-19H,1,4-5,7-8H2,2H3.
What are the key properties of 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline?
3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline has a molecular weight of 357.47 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluorohept-1-ynyl)phenyl]-7-prop-2-enylisoquinoline is sourced from PubChem (CID 70127622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).