4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one

C18H24N4O2 — CID 78769386

IUPAC4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCCN(C)CC2)c2ccccc2c1=O
InChIInChI=1S/C18H24N4O2/c1-13(2)22-17(23)15-8-5-4-7-14(15)16(19-22)18(24)21-10-6-9-20(3)11-12-21/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyUZMGNPNYIWWFST-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.76
Rot. Bonds2

About 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one

4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one (PubChem CID 78769386) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
PubChem CID78769386
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCCN(C)CC2)c2ccccc2c1=O
InChIInChI=1S/C18H24N4O2/c1-13(2)22-17(23)15-8-5-4-7-14(15)16(19-22)18(24)21-10-6-9-20(3)11-12-21/h4-5,7-8,13H,6,9-12H2,1-3H3
InChIKeyUZMGNPNYIWWFST-UHFFFAOYSA-N
XLogP1.76
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 87029858
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 55447504
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
CID 51262953

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one (CID 78769386) is 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(C(=O)N2CCCN(C)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
The InChIKey is UZMGNPNYIWWFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13(2)22-17(23)15-8-5-4-7-14(15)16(19-22)18(24)21-10-6-9-20(3)11-12-21/h4-5,7-8,13H,6,9-12H2,1-3H3.
What are the key properties of 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one?
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one has a molecular weight of 328.42 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 78769386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).