4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one

C20H18ClN3O3 — CID 9195293

IUPAC4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one
SMILESCN(C[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C20H18ClN3O3/c1-23(12-15-13-26-17-9-5-6-10-18(17)27-15)16-11-22-24(20(25)19(16)21)14-7-3-2-4-8-14/h2-11,15H,12-13H2,1H3/t15-/m1/s1
InChIKeyHIGCACDPKRMPJD-OAHLLOKOSA-N
MW383.84 g/mol
LogP3.16
Rot. Bonds4

About 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one

4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one (PubChem CID 9195293) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one
PubChem CID9195293
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one
SMILESCN(C[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C20H18ClN3O3/c1-23(12-15-13-26-17-9-5-6-10-18(17)27-15)16-11-22-24(20(25)19(16)21)14-7-3-2-4-8-14/h2-11,15H,12-13H2,1H3/t15-/m1/s1
InChIKeyHIGCACDPKRMPJD-OAHLLOKOSA-N
XLogP3.16
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55470748
4-chloro-5-[methyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]-2-phenylpyridazin-3-one
CID 9172446
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 17450157
1-(4-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42924981
5-amino-11-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 85470985
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
CID 136816752
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
4-chloro-2-(4-chlorophenyl)-5-[2-hydroxyethyl(methyl)amino]pyridazin-3-one
CID 133381459
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]pyridazin-3-one
CID 9292394
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one (CID 9195293) is 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one is CN(C[C@@H]1COc2ccccc2O1)c1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one?
The InChIKey is HIGCACDPKRMPJD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-23(12-15-13-26-17-9-5-6-10-18(17)27-15)16-11-22-24(20(25)19(16)21)14-7-3-2-4-8-14/h2-11,15H,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one?
4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one has a molecular weight of 383.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one is sourced from PubChem (CID 9195293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).