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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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).