2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one

C22H24N4O2 — CID 78769150

IUPAC2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
SMILESCN1CCCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H24N4O2/c1-24-12-7-13-25(15-14-24)22(28)20-18-10-5-6-11-19(18)21(27)26(23-20)16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3
InChIKeyXCZLIGZRKLKHIU-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.22
Rot. Bonds3

About 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one

2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one (PubChem CID 78769150) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
PubChem CID78769150
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
SMILESCN1CCCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C22H24N4O2/c1-24-12-7-13-25(15-14-24)22(28)20-18-10-5-6-11-19(18)21(27)26(23-20)16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3
InChIKeyXCZLIGZRKLKHIU-UHFFFAOYSA-N
XLogP2.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 3942601
2-benzyl-4-[(2R)-2-methylmorpholine-4-carbonyl]phthalazin-1-one
CID 41247250
2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
CID 99807086
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
CID 120809545
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
CID 125151520
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one?
The IUPAC name of 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one (CID 78769150) is 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one is CN1CCCN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one?
The InChIKey is XCZLIGZRKLKHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-24-12-7-13-25(15-14-24)22(28)20-18-10-5-6-11-19(18)21(27)26(23-20)16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3.
What are the key properties of 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one?
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one is sourced from PubChem (CID 78769150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).