4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium

C23H24F3N6O+ — CID 160814004

IUPAC4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc([N+]#N)cc1C(F)(F)F
InChIInChI=1S/C23H24F3N6O/c1-13-19(10-16(29-27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(32-6-8-33-9-7-32)4-5-18(20)15(3)30-31-22/h4-5,10-12,14H,6-9H2,1-3H3,(H,28,31)/q+1/t14-/m1/s1
InChIKeyIBJGWZTWOQVPAJ-CQSZACIVSA-N
MW457.48 g/mol
LogP5.76
Rot. Bonds4

About 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium

4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium (PubChem CID 160814004) has the molecular formula C23H24F3N6O+ and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium.

Molecular Properties

Compound Name4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium
PubChem CID160814004
Molecular FormulaC23H24F3N6O+
Molecular Weight457.48 g/mol
Exact Mass457.20
IUPAC Name4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc([N+]#N)cc1C(F)(F)F
InChIInChI=1S/C23H24F3N6O/c1-13-19(10-16(29-27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(32-6-8-33-9-7-32)4-5-18(20)15(3)30-31-22/h4-5,10-12,14H,6-9H2,1-3H3,(H,28,31)/q+1/t14-/m1/s1
InChIKeyIBJGWZTWOQVPAJ-CQSZACIVSA-N
XLogP5.76
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
CID 158500530
(1S)-N'-(4-methyl-7-piperazin-1-ylphthalazin-1-yl)-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526771
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556
(1S)-1-(2-chloro-3-methylphenyl)-N'-(4-methyl-7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526600
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845618
(1S)-N'-[4-methyl-7-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)phthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526927
(1S)-N'-[7-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526596
4-[4-[[(S)-amino-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-1-methylphthalazin-6-yl]-1-methylpiperazin-2-one
CID 156526618
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527555
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
CID 156526776

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium?
The IUPAC name of 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium (CID 160814004) is 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium.
What is the SMILES notation for 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium?
The canonical SMILES for 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCOCC4)cc23)cc([N+]#N)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium?
The InChIKey is IBJGWZTWOQVPAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24F3N6O/c1-13-19(10-16(29-27)11-21(13)23(24,25)26)14(2)28-22-20-12-17(32-6-8-33-9-7-32)4-5-18(20)15(3)30-31-22/h4-5,10-12,14H,6-9H2,1-3H3,(H,28,31)/q+1/t14-/m1/s1.
What are the key properties of 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium?
4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium has a molecular weight of 457.48 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]-5-(trifluoromethyl)benzenediazonium is sourced from PubChem (CID 160814004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).