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

C30H31FN6O — CID 68813338

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

3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (PubChem CID 68813338) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

Molecular Properties

• Compound Name: 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
• PubChem CID: 68813338
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine
• SMILES: CCc1cc(OC(C)C)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1
• InChI: InChI=1S/C30H31FN6O/c1-5-18-13-23(27(31)25(14-18)38-17(2)3)26(24-16-20-15-21(32)11-12-22(20)28(33)34-24)30-35-29(36-37(30)4)19-9-7-6-8-10-19/h6-17,26H,5,32H2,1-4H3,(H2,33,34)
• InChIKey: ZVRIAGHYHUIXCZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

The IUPAC name of 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine (CID 68813338) is 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine.

What is the SMILES notation for 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

The canonical SMILES for 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is CCc1cc(OC(C)C)c(F)c(C(c2cc3cc(N)ccc3c(N)n2)c2nc(-c3ccccc3)nn2C)c1.

What is the InChIKey of 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

The InChIKey is ZVRIAGHYHUIXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-5-18-13-23(27(31)25(14-18)38-17(2)3)26(24-16-20-15-21(32)11-12-22(20)28(33)34-24)30-35-29(36-37(30)4)19-9-7-6-8-10-19/h6-17,26H,5,32H2,1-4H3,(H2,33,34).

What are the key properties of 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine?

3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine has a molecular weight of 510.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68813338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).