2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one

C21H19ClN2O4 — CID 166189622

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one
SMILESCOc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1Cl
InChIInChI=1S/C21H19ClN2O4/c1-26-18-6-3-14(11-16(18)22)13-24-21(25)8-5-17(23-24)15-4-7-19-20(12-15)28-10-2-9-27-19/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeyKJAQRHKQEJNMQO-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.78
Rot. Bonds4

About 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one

2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one (PubChem CID 166189622) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one
PubChem CID166189622
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one
SMILESCOc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1Cl
InChIInChI=1S/C21H19ClN2O4/c1-26-18-6-3-14(11-16(18)22)13-24-21(25)8-5-17(23-24)15-4-7-19-20(12-15)28-10-2-9-27-19/h3-8,11-12H,2,9-10,13H2,1H3
InChIKeyKJAQRHKQEJNMQO-UHFFFAOYSA-N
XLogP3.78
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-Chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71552442
1-[5-(4-chlorophenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71552541
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71552544
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]phthalazin-1-one
CID 71899954
2-(2-chloro-6-fluorobenzyl)-6-(3,4-dimethoxyphenyl)pyridazin-3(2H)-one
CID 7660027
2-[4-{[4-(Allyloxy)-3-chloro-5-ethoxyphenyl]methylene}-3-methyl-5-oxo-1H-pyrazol-1(5H)-YL]ethyl cyanide
CID 7302811
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 16301969
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 24518874
2-(2-chloro-4-fluorobenzyl)-6-(3,4-dimethoxyphenyl)pyridazin-3(2H)-one
CID 49653958
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55772338
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridazin-3-one
CID 56358233
2-[(2-chloro-4-fluorophenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one
CID 56358367

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one (CID 166189622) is 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one is COc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one?
The InChIKey is KJAQRHKQEJNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-26-18-6-3-14(11-16(18)22)13-24-21(25)8-5-17(23-24)15-4-7-19-20(12-15)28-10-2-9-27-19/h3-8,11-12H,2,9-10,13H2,1H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one?
2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one has a molecular weight of 398.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methyl]-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazin-3-one is sourced from PubChem (CID 166189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).