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

C28H27FN6 — CID 68815053

IUPAC3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
SMILESCC(C)c1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C28H27FN6/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/h4-16,25H,30H2,1-3H3,(H2,31,32)
InChIKeyRXLMKECQHXBOCN-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.64
Rot. Bonds5

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

3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (PubChem CID 68815053) has the molecular formula C28H27FN6 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
PubChem CID68815053
Molecular FormulaC28H27FN6
Molecular Weight466.56 g/mol
Exact Mass466.23
IUPAC Name3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
SMILESCC(C)c1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
InChIInChI=1S/C28H27FN6/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/h4-16,25H,30H2,1-3H3,(H2,31,32)
InChIKeyRXLMKECQHXBOCN-UHFFFAOYSA-N
XLogP5.64
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.64
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-propan-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-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (CID 68815053) is 3-[(2-fluoro-5-propan-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-propan-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-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is CC(C)c1ccc(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1.
What is the InChIKey of 3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
The InChIKey is RXLMKECQHXBOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6/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/h4-16,25H,30H2,1-3H3,(H2,31,32).
What are the key properties of 3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?
3-[(2-fluoro-5-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine has a molecular weight of 466.56 g/mol, XLogP of 5.64, 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-propan-2-ylphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68815053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).