5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one

C17H18ClN3O4 — CID 154866351

IUPAC5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C17H18ClN3O4/c18-15-8-12(16(22)21-20-15)19-9-17(3-5-23-6-4-17)11-1-2-13-14(7-11)25-10-24-13/h1-2,7-8H,3-6,9-10H2,(H,19,20)(H,21,22)
InChIKeyRFOVLWIWQORYGZ-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.31
Rot. Bonds4

About 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one

5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one (PubChem CID 154866351) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one
PubChem CID154866351
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C17H18ClN3O4/c18-15-8-12(16(22)21-20-15)19-9-17(3-5-23-6-4-17)11-1-2-13-14(7-11)25-10-24-13/h1-2,7-8H,3-6,9-10H2,(H,19,20)(H,21,22)
InChIKeyRFOVLWIWQORYGZ-UHFFFAOYSA-N
XLogP2.31
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
CID 154860358
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 47983986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylsulfamoyl]ethanamine
CID 122141076
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,4-dichloro-1,2-thiazole-5-carboxamide
CID 154859829
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine
CID 154866610
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one (CID 154866351) is 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one is O=c1[nH]nc(Cl)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one?
The InChIKey is RFOVLWIWQORYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c18-15-8-12(16(22)21-20-15)19-9-17(3-5-23-6-4-17)11-1-2-13-14(7-11)25-10-24-13/h1-2,7-8H,3-6,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one?
5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one has a molecular weight of 363.80 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 154866351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).