4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one

C22H23N3O3 — CID 5130604

IUPAC4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O3/c1-28-17-12-10-16(11-13-17)25-21(26)19-9-5-4-8-18(19)20(23-25)22(27)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3
InChIKeyMXFXXKMVLOPYSS-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.41
Rot. Bonds3

About 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one

4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one (PubChem CID 5130604) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
PubChem CID5130604
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one
SMILESCOc1ccc(-n2nc(C(=O)N3CCCCCC3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O3/c1-28-17-12-10-16(11-13-17)25-21(26)19-9-5-4-8-18(19)20(23-25)22(27)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3
InChIKeyMXFXXKMVLOPYSS-UHFFFAOYSA-N
XLogP3.41
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
4-[4-(2,4-dimethoxybenzoyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55904452
2-(3,5-dimethoxyphenyl)-4-(morpholine-4-carbonyl)phthalazin-1-one
CID 4249553
3-(4-methoxyphenyl)-4-oxo-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 20970842
2-(4-ethoxyphenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 3443205
azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
CID 5072247
4-(4-benzylpiperidine-1-carbonyl)-2-(3,5-dimethoxyphenyl)phthalazin-1-one
CID 3270418
[5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
CID 50745397
2-(4-chlorophenyl)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 15915779
4-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-ethoxyphenyl)phthalazin-1-one
CID 5072242

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one (CID 5130604) is 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one is COc1ccc(-n2nc(C(=O)N3CCCCCC3)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one?
The InChIKey is MXFXXKMVLOPYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-17-12-10-16(11-13-17)25-21(26)19-9-5-4-8-18(19)20(23-25)22(27)24-14-6-2-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3.
What are the key properties of 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one?
4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one has a molecular weight of 377.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-2-(4-methoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 5130604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).