3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione

C22H24N4O3 — CID 27745227

IUPAC3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O3/c27-20(16-26-22(29)19-10-5-4-9-18(19)21(28)23-26)25-12-6-11-24(13-14-25)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,28)
InChIKeyVCDWRNWVURBDMV-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.42
Rot. Bonds4

About 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 27745227) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID27745227
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O3/c27-20(16-26-22(29)19-10-5-4-9-18(19)21(28)23-26)25-12-6-11-24(13-14-25)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,28)
InChIKeyVCDWRNWVURBDMV-UHFFFAOYSA-N
XLogP1.42
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione with MolForge

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Related Compounds

3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
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3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
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1-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]quinazoline-2,4-dione
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3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
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3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
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2-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 27745227) is 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is VCDWRNWVURBDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-20(16-26-22(29)19-10-5-4-9-18(19)21(28)23-26)25-12-6-11-24(13-14-25)15-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,23,28).
What are the key properties of 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 392.46 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 27745227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).