4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one

C11H15ClN4O — CID 102888760

IUPAC4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2ccc(Cl)nn2)CC1=O
InChIInChI=1S/C11H15ClN4O/c1-15-5-2-6-16(8-11(15)17)7-9-3-4-10(12)14-13-9/h3-4H,2,5-8H2,1H3
InChIKeyDFBXMBWCQJQFDG-UHFFFAOYSA-N
MW254.72 g/mol
LogP0.79
Rot. Bonds2

About 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one

4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888760) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888760
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(Cc2ccc(Cl)nn2)CC1=O
InChIInChI=1S/C11H15ClN4O/c1-15-5-2-6-16(8-11(15)17)7-9-3-4-10(12)14-13-9/h3-4H,2,5-8H2,1H3
InChIKeyDFBXMBWCQJQFDG-UHFFFAOYSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
CID 117005343
1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 113421318
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
1-[(6-chloropyridazin-3-yl)methyl]-4-propylpiperazine-2,5-dione
CID 104514012
3-chloro-6-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridazine
CID 126830546
3-chloro-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine
CID 59543422
3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine
CID 104513474
3-chloro-6-(piperazin-1-ylmethyl)pyridazine;hydrochloride
CID 71639868
3-chloro-6-[[(3S)-3-methylpiperazin-1-yl]methyl]pyridazine
CID 97163264
2-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889120
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288
4-[(5-aminothiadiazol-4-yl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102892549

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one (CID 102888760) is 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(Cc2ccc(Cl)nn2)CC1=O.
What is the InChIKey of 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is DFBXMBWCQJQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-15-5-2-6-16(8-11(15)17)7-9-3-4-10(12)14-13-9/h3-4H,2,5-8H2,1H3.
What are the key properties of 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one?
4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 254.72 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloropyridazin-3-yl)methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).