4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one

C22H21F3N6O2 — CID 168994537

IUPAC4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1C2CC1CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)13-9-26-21(27-10-13)30-11-14-8-15(12-30)31(14)19(32)7-3-6-18-16-4-1-2-5-17(16)20(33)29-28-18/h1-2,4-5,9-10,14-15H,3,6-8,11-12H2,(H,29,33)
InChIKeyRHAUSFFJIQBHAT-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.54
Rot. Bonds5

About 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one

4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one (PubChem CID 168994537) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
PubChem CID168994537
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1C2CC1CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C22H21F3N6O2/c23-22(24,25)13-9-26-21(27-10-13)30-11-14-8-15(12-30)31(14)19(32)7-3-6-18-16-4-1-2-5-17(16)20(33)29-28-18/h1-2,4-5,9-10,14-15H,3,6-8,11-12H2,(H,29,33)
InChIKeyRHAUSFFJIQBHAT-UHFFFAOYSA-N
XLogP2.54
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994453
4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994564
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
CID 168994485
4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
CID 168994441
5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393091
2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 165392919
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one
CID 169220192
(2S,4S)-4-hydroxy-1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 40816558
5-(trifluoromethyl)-3-[1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoyl]piperidin-3-yl]-1H-pyridazin-6-one
CID 171648313
3-[(2R,4S)-4-hydroxy-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167229131
3-[(2R,4R)-2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-4-pyrrolidin-1-ylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 167228938
N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 18583495

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one (CID 168994537) is 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one is O=C(CCCc1n[nH]c(=O)c2ccccc12)N1C2CC1CN(c1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one?
The InChIKey is RHAUSFFJIQBHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c23-22(24,25)13-9-26-21(27-10-13)30-11-14-8-15(12-30)31(14)19(32)7-3-6-18-16-4-1-2-5-17(16)20(33)29-28-18/h1-2,4-5,9-10,14-15H,3,6-8,11-12H2,(H,29,33).
What are the key properties of 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one?
4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one has a molecular weight of 458.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168994537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).