4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C₃₅H₃₂FN₉O₃ — CID 155543234

About 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155543234) has the molecular formula C₃₅H₃₂FN₉O₃ and a molecular weight of 645.70 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155543234
• Molecular Formula: C₃₅H₃₂FN₉O₃
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.26
• IUPAC Name: 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3ccc4[nH]ccc4c3)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C35H32FN9O3/c36-28-7-5-22(20-30-25-3-1-2-4-26(25)32(46)42-41-30)19-27(28)33(47)43-11-13-44(14-12-43)34-38-31(24-6-8-29-23(21-24)9-10-37-29)39-35(40-34)45-15-17-48-18-16-45/h1-10,19,21,37H,11-18,20H2,(H,42,46)
• InChIKey: NUSUZBNCZDEMNE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 155543234) is 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3ccc4[nH]ccc4c3)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is NUSUZBNCZDEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN9O3/c36-28-7-5-22(20-30-25-3-1-2-4-26(25)32(46)42-41-30)19-27(28)33(47)43-11-13-44(14-12-43)34-38-31(24-6-8-29-23(21-24)9-10-37-29)39-35(40-34)45-15-17-48-18-16-45/h1-10,19,21,37H,11-18,20H2,(H,42,46).

What are the key properties of 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 645.70 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155543234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155543234 — identifiers, structure, computed properties (public domain)

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