4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane

C20H26N4O — CID 146252717

IUPAC4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane
SMILESc1cc(N2CCCC2)ccc1-c1ccc(CN2CCCOCC2)nn1
InChIInChI=1S/C20H26N4O/c1-2-12-24(11-1)19-7-4-17(5-8-19)20-9-6-18(21-22-20)16-23-10-3-14-25-15-13-23/h4-9H,1-3,10-16H2
InChIKeyCDMPFOKRPGGBSF-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.97
Rot. Bonds4

About 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane

4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane (PubChem CID 146252717) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane
PubChem CID146252717
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane
SMILESc1cc(N2CCCC2)ccc1-c1ccc(CN2CCCOCC2)nn1
InChIInChI=1S/C20H26N4O/c1-2-12-24(11-1)19-7-4-17(5-8-19)20-9-6-18(21-22-20)16-23-10-3-14-25-15-13-23/h4-9H,1-3,10-16H2
InChIKeyCDMPFOKRPGGBSF-UHFFFAOYSA-N
XLogP2.97
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-chloropyridazin-3-yl)methyl]morpholine
CID 104513452
4-[[5-(5-pyrrolidin-1-ylpyrazin-2-yl)-2-pyridinyl]methyl]morpholine
CID 146252768
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
5-(1,4-oxazepan-4-ylmethyl)pyrazin-2-amine
CID 103056325
4-(4-iodophenyl)-1,4-oxazepane
CID 121246914
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(morpholin-4-ylmethyl)aniline
CID 122184692
N-[4-(1,4-oxazepan-4-yl)phenyl]-2-piperidin-1-ylacetamide
CID 155391873
4-[(5-chloropyrazin-2-yl)methyl]-1,4-oxazepane
CID 103054257
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
11-[4-(4-methylpiperazin-1-yl)phenyl]-4-(morpholin-4-ylmethyl)-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene;4-(piperidin-1-ylmethyl)-11-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-8-oxa-2,5,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaene
CID 145269004

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane (CID 146252717) is 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane is c1cc(N2CCCC2)ccc1-c1ccc(CN2CCCOCC2)nn1.
What is the InChIKey of 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane?
The InChIKey is CDMPFOKRPGGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-2-12-24(11-1)19-7-4-17(5-8-19)20-9-6-18(21-22-20)16-23-10-3-14-25-15-13-23/h4-9H,1-3,10-16H2.
What are the key properties of 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane?
4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane has a molecular weight of 338.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-pyrrolidin-1-ylphenyl)pyridazin-3-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 146252717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).