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

C12H17ClN4O — CID 113421318

IUPAC1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(Cl)nn2)CC1
InChIInChI=1S/C12H17ClN4O/c1-10(18)17-6-2-5-16(7-8-17)9-11-3-4-12(13)15-14-11/h3-4H,2,5-9H2,1H3
InChIKeyAMNLAWCCAKHKAG-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.18
Rot. Bonds2

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

1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 113421318) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID113421318
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(Cl)nn2)CC1
InChIInChI=1S/C12H17ClN4O/c1-10(18)17-6-2-5-16(7-8-17)9-11-3-4-12(13)15-14-11/h3-4H,2,5-9H2,1H3
InChIKeyAMNLAWCCAKHKAG-UHFFFAOYSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660
1-[4-[(6-chloropyridazin-3-yl)methyl]azepan-1-yl]ethanone
CID 66510068
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
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
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
1-[4-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 79234151
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
3-chloro-6-[[(3S)-3-methylpiperazin-1-yl]methyl]pyridazine
CID 97163264

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 113421318) is 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(Cl)nn2)CC1.
What is the InChIKey of 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AMNLAWCCAKHKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-10(18)17-6-2-5-16(7-8-17)9-11-3-4-12(13)15-14-11/h3-4H,2,5-9H2,1H3.
What are the key properties of 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 268.75 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 113421318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).