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

C35H32FN9O3 — CID 155512651

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[4-fluoro-3-[4-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C35H32FN9O3/c36-28-9-8-22(21-30-23-4-1-2-5-26(23)32(46)42-41-30)20-27(28)33(47)43-12-14-44(15-13-43)34-38-31(25-6-3-7-29-24(25)10-11-37-29)39-35(40-34)45-16-18-48-19-17-45/h1-11,20,37H,12-19,21H2,(H,42,46)
InChIKeyZBAXELGETHXFPG-UHFFFAOYSA-N
MW645.70 g/mol
LogP3.79
Rot. Bonds6

About 4-[[4-fluoro-3-[4-[4-(1H-indol-4-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-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155512651) 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-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID155512651
Molecular FormulaC35H32FN9O3
Molecular Weight645.70 g/mol
Exact Mass645.26
IUPAC Name4-[[4-fluoro-3-[4-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C35H32FN9O3/c36-28-9-8-22(21-30-23-4-1-2-5-26(23)32(46)42-41-30)20-27(28)33(47)43-12-14-44(15-13-43)34-38-31(25-6-3-7-29-24(25)10-11-37-29)39-35(40-34)45-16-18-48-19-17-45/h1-11,20,37H,12-19,21H2,(H,42,46)
InChIKeyZBAXELGETHXFPG-UHFFFAOYSA-N
XLogP3.79
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.70
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[4-(1H-indol-4-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-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 155512651) is 4-[[4-fluoro-3-[4-[4-(1H-indol-4-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-4-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-4-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(-c3cccc4[nH]ccc34)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ZBAXELGETHXFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN9O3/c36-28-9-8-22(21-30-23-4-1-2-5-26(23)32(46)42-41-30)20-27(28)33(47)43-12-14-44(15-13-43)34-38-31(25-6-3-7-29-24(25)10-11-37-29)39-35(40-34)45-16-18-48-19-17-45/h1-11,20,37H,12-19,21H2,(H,42,46).
What are the key properties of 4-[[4-fluoro-3-[4-[4-(1H-indol-4-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-4-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-4-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 155512651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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