4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one

C18H28N4O3 — CID 126864129

IUPAC4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one
SMILESCc1ccc(=O)n(CC2CCN(CCN3CCCOCC3=O)CC2)n1
InChIInChI=1S/C18H28N4O3/c1-15-3-4-17(23)22(19-15)13-16-5-8-20(9-6-16)10-11-21-7-2-12-25-14-18(21)24/h3-4,16H,2,5-14H2,1H3
InChIKeyFJOYIBPKCPMPDM-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.51
Rot. Bonds5

About 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one

4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one (PubChem CID 126864129) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one
PubChem CID126864129
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one
SMILESCc1ccc(=O)n(CC2CCN(CCN3CCCOCC3=O)CC2)n1
InChIInChI=1S/C18H28N4O3/c1-15-3-4-17(23)22(19-15)13-16-5-8-20(9-6-16)10-11-21-7-2-12-25-14-18(21)24/h3-4,16H,2,5-14H2,1H3
InChIKeyFJOYIBPKCPMPDM-UHFFFAOYSA-N
XLogP0.51
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one with MolForge

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Related Compounds

2-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863941
4-[2-[4-[(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)methyl]piperidin-1-yl]ethyl]morpholin-3-one
CID 126864990
2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126863942
4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one
CID 126914209
2-[[1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylmethyl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864020
2-[[1-[(3-hydroxyoxan-3-yl)methyl]piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864206
2-[[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-methylpyridazin-3-one
CID 126864167
2-[[1-[2-(2-oxopiperidin-1-yl)ethyl]piperidin-4-yl]methyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126864543
6-methyl-2-(piperidin-4-ylmethyl)pyridazin-3-one
CID 62922665
1-[2-[4-[(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126864542
2-[[1-(cyclopentylmethyl)azetidin-3-yl]methyl]-6-methylpyridazin-3-one
CID 126927179
6-methyl-2-[[1-(1,2,5-oxadiazol-3-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864063

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one (CID 126864129) is 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one is Cc1ccc(=O)n(CC2CCN(CCN3CCCOCC3=O)CC2)n1.
What is the InChIKey of 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one?
The InChIKey is FJOYIBPKCPMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-15-3-4-17(23)22(19-15)13-16-5-8-20(9-6-16)10-11-21-7-2-12-25-14-18(21)24/h3-4,16H,2,5-14H2,1H3.
What are the key properties of 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one?
4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one has a molecular weight of 348.45 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 126864129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).