7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol

C25H26FNO — CID 70262950

IUPAC7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol
SMILESC=CCc1ccc2cc(-c3ccc(C=CCCCC(C)O)c(F)c3)ncc2c1
InChIInChI=1S/C25H26FNO/c1-3-7-19-10-11-21-16-25(27-17-23(21)14-19)22-13-12-20(24(26)15-22)9-6-4-5-8-18(2)28/h3,6,9-18,28H,1,4-5,7-8H2,2H3
InChIKeyPHEBAZSUWULHJR-UHFFFAOYSA-N
MW375.49 g/mol
LogP6.33
Rot. Bonds8

About 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol

7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol (PubChem CID 70262950) has the molecular formula C25H26FNO and a molecular weight of 375.49 g/mol. Its IUPAC name is 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol
PubChem CID70262950
Molecular FormulaC25H26FNO
Molecular Weight375.49 g/mol
Exact Mass375.20
IUPAC Name7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol
SMILESC=CCc1ccc2cc(-c3ccc(C=CCCCC(C)O)c(F)c3)ncc2c1
InChIInChI=1S/C25H26FNO/c1-3-7-19-10-11-21-16-25(27-17-23(21)14-19)22-13-12-20(24(26)15-22)9-6-4-5-8-18(2)28/h3,6,9-18,28H,1,4-5,7-8H2,2H3
InChIKeyPHEBAZSUWULHJR-UHFFFAOYSA-N
XLogP6.33
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
The IUPAC name of 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol (CID 70262950) is 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol.
What is the SMILES notation for 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
The canonical SMILES for 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol is C=CCc1ccc2cc(-c3ccc(C=CCCCC(C)O)c(F)c3)ncc2c1.
What is the InChIKey of 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
The InChIKey is PHEBAZSUWULHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO/c1-3-7-19-10-11-21-16-25(27-17-23(21)14-19)22-13-12-20(24(26)15-22)9-6-4-5-8-18(2)28/h3,6,9-18,28H,1,4-5,7-8H2,2H3.
What are the key properties of 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol?
7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol has a molecular weight of 375.49 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-(7-prop-2-enylisoquinolin-3-yl)phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70262950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).