1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone

C13H17Cl2N3O — CID 106993660

IUPAC1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H17Cl2N3O/c1-10(19)18-6-2-5-17(7-8-18)9-11-3-4-12(14)16-13(11)15/h3-4H,2,5-9H2,1H3
InChIKeyLGWVYNVLINWEFQ-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.44
Rot. Bonds2

About 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 106993660) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID106993660
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.20 g/mol
Exact Mass301.07
IUPAC Name1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H17Cl2N3O/c1-10(19)18-6-2-5-17(7-8-18)9-11-3-4-12(14)16-13(11)15/h3-4H,2,5-9H2,1H3
InChIKeyLGWVYNVLINWEFQ-UHFFFAOYSA-N
XLogP2.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 107260719
1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 113421318
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
CID 106993775
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 104969517
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[[6-[3-[3-[5-[(4-acetylpiperazin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 146207008
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 82986155
(2,6-dichloro-3-pyridinyl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone
CID 106993356
4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
CID 106993818

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 106993660) is 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LGWVYNVLINWEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c1-10(19)18-6-2-5-17(7-8-18)9-11-3-4-12(14)16-13(11)15/h3-4H,2,5-9H2,1H3.
What are the key properties of 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 302.20 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 106993660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).