4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C23H26N4O3 — CID 25132257

IUPAC4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C23H26N4O3/c28-14-13-26-9-4-10-27(12-11-26)23(30)18-6-3-5-17(15-18)16-21-19-7-1-2-8-20(19)22(29)25-24-21/h1-3,5-8,15,28H,4,9-14,16H2,(H,25,29)
InChIKeySKIAOPZHWKLNDO-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.65
Rot. Bonds5

About 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132257) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132257
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(CCO)CC1
InChIInChI=1S/C23H26N4O3/c28-14-13-26-9-4-10-27(12-11-26)23(30)18-6-3-5-17(15-18)16-21-19-7-1-2-8-20(19)22(29)25-24-21/h1-3,5-8,15,28H,4,9-14,16H2,(H,25,29)
InChIKeySKIAOPZHWKLNDO-UHFFFAOYSA-N
XLogP1.65
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25132257) is 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(CCO)CC1.
What is the InChIKey of 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is SKIAOPZHWKLNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-14-13-26-9-4-10-27(12-11-26)23(30)18-6-3-5-17(15-18)16-21-19-7-1-2-8-20(19)22(29)25-24-21/h1-3,5-8,15,28H,4,9-14,16H2,(H,25,29).
What are the key properties of 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 406.49 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).