3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine

C28H25FN6 — CID 68813399

IUPAC3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
SMILESC=C(C)c1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C28H25FN6/c1-16(2)18-9-12-23(29)22(14-18)25(24-15-19-13-20(30)10-11-21(19)26(31)32-24)28-33-27(34-35(28)3)17-7-5-4-6-8-17/h4-15,25H,1,30H2,2-3H3,(H2,31,32)
InChIKeyWWRMYIYDDHRCSO-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.55
Rot. Bonds5

About 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine

3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (PubChem CID 68813399) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
PubChem CID68813399
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
SMILESC=C(C)c1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C28H25FN6/c1-16(2)18-9-12-23(29)22(14-18)25(24-15-19-13-20(30)10-11-21(19)26(31)32-24)28-33-27(34-35(28)3)17-7-5-4-6-8-17/h4-15,25H,1,30H2,2-3H3,(H2,31,32)
InChIKeyWWRMYIYDDHRCSO-UHFFFAOYSA-N
XLogP5.55
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The IUPAC name of 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (CID 68813399) is 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is C=C(C)c1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1.
What is the InChIKey of 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The InChIKey is WWRMYIYDDHRCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6/c1-16(2)18-9-12-23(29)22(14-18)25(24-15-19-13-20(30)10-11-21(19)26(31)32-24)28-33-27(34-35(28)3)17-7-5-4-6-8-17/h4-15,25H,1,30H2,2-3H3,(H2,31,32).
What are the key properties of 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine has a molecular weight of 464.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-prop-1-en-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68813399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).