4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one

C18H24N4O2 — CID 119417936

IUPAC4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CCCNCC2)c2ccccc2c1=O
InChIInChI=1S/C18H24N4O2/c1-13(2)12-22-17(23)15-7-4-3-6-14(15)16(20-22)18(24)21-10-5-8-19-9-11-21/h3-4,6-7,13,19H,5,8-12H2,1-2H3
InChIKeyCYSZFYDERRAUOS-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.49
Rot. Bonds3

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

4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one (PubChem CID 119417936) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
PubChem CID119417936
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
SMILESCC(C)Cn1nc(C(=O)N2CCCNCC2)c2ccccc2c1=O
InChIInChI=1S/C18H24N4O2/c1-13(2)12-22-17(23)15-7-4-3-6-14(15)16(20-22)18(24)21-10-5-8-19-9-11-21/h3-4,6-7,13,19H,5,8-12H2,1-2H3
InChIKeyCYSZFYDERRAUOS-UHFFFAOYSA-N
XLogP1.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119638650
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
4-(azetidine-1-carbonyl)-2-ethylphthalazin-1-one
CID 26925219
2-(2-methylpropyl)-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phthalazin-1-one
CID 86859583
4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 55428674

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
The IUPAC name of 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one (CID 119417936) is 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one.
What is the SMILES notation for 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
The canonical SMILES for 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one is CC(C)Cn1nc(C(=O)N2CCCNCC2)c2ccccc2c1=O.
What is the InChIKey of 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
The InChIKey is CYSZFYDERRAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13(2)12-22-17(23)15-7-4-3-6-14(15)16(20-22)18(24)21-10-5-8-19-9-11-21/h3-4,6-7,13,19H,5,8-12H2,1-2H3.
What are the key properties of 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one?
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one has a molecular weight of 328.42 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one is sourced from PubChem (CID 119417936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).