2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one

C19H25N3O2 — CID 4307568

IUPAC2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one
SMILESO=C(CCN1NC(c2ccccc2)=CCC1=O)N1CCCCCC1
InChIInChI=1S/C19H25N3O2/c23-18(21-13-6-1-2-7-14-21)12-15-22-19(24)11-10-17(20-22)16-8-4-3-5-9-16/h3-5,8-10,20H,1-2,6-7,11-15H2
InChIKeyVLEWQJDFBLFYIQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.56
Rot. Bonds4

About 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one

2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one (PubChem CID 4307568) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one
PubChem CID4307568
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one
SMILESO=C(CCN1NC(c2ccccc2)=CCC1=O)N1CCCCCC1
InChIInChI=1S/C19H25N3O2/c23-18(21-13-6-1-2-7-14-21)12-15-22-19(24)11-10-17(20-22)16-8-4-3-5-9-16/h3-5,8-10,20H,1-2,6-7,11-15H2
InChIKeyVLEWQJDFBLFYIQ-UHFFFAOYSA-N
XLogP2.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-6-phenyl-1,4-dihydropyridazin-3-one
CID 5060361
6-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)-1,4-dihydropyridazin-3-one
CID 4074598
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)propanamide
CID 4988354
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
N-[2-(dimethylamino)ethyl]-2-(3-oxo-6-phenyl-1,4-dihydropyridazin-2-yl)acetamide
CID 5060364
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
1-(azepan-1-yl)-3-(4-phenylphenyl)sulfonylpropan-1-one
CID 110675677
1-(azepan-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 109033505
3-(5-phenylfuran-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 22587446
5-methyl-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-phenylpiperidin-2-one
CID 70788411
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one?
The IUPAC name of 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one (CID 4307568) is 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one.
What is the SMILES notation for 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one?
The canonical SMILES for 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one is O=C(CCN1NC(c2ccccc2)=CCC1=O)N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one?
The InChIKey is VLEWQJDFBLFYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-18(21-13-6-1-2-7-14-21)12-15-22-19(24)11-10-17(20-22)16-8-4-3-5-9-16/h3-5,8-10,20H,1-2,6-7,11-15H2.
What are the key properties of 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one?
2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one has a molecular weight of 327.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-3-oxopropyl]-6-phenyl-1,4-dihydropyridazin-3-one is sourced from PubChem (CID 4307568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).