4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

C26H23ClFN7O — CID 172547110

About 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one

4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (PubChem CID 172547110) has the molecular formula C26H23ClFN7O and a molecular weight of 503.97 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• PubChem CID: 172547110
• Molecular Formula: C26H23ClFN7O
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.16
• IUPAC Name: 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
• SMILES: [C-]#[N+]c1c(N2C3CCC2CC3)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
• InChI: InChI=1S/C26H23ClFN7O/c1-30-24-21(35-14-4-5-15(35)7-6-14)10-19(27)23(28)22(24)25-18(12-31-34(25)2)13-3-8-16-17(9-13)20(11-29)32-33-26(16)36/h3,8-10,12,14-15H,4-7,11,29H2,2H3,(H,33,36)
• InChIKey: DUSSFKCOYCZOHL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The IUPAC name of 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one (CID 172547110) is 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The canonical SMILES for 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is [C-]#[N+]c1c(N2C3CCC2CC3)cc(Cl)c(F)c1-c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.

What is the InChIKey of 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

The InChIKey is DUSSFKCOYCZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O/c1-30-24-21(35-14-4-5-15(35)7-6-14)10-19(27)23(28)22(24)25-18(12-31-34(25)2)13-3-8-16-17(9-13)20(11-29)32-33-26(16)36/h3,8-10,12,14-15H,4-7,11,29H2,2H3,(H,33,36).

What are the key properties of 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one?

4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one has a molecular weight of 503.97 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 172547110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).