4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one

C11H11Cl2N3O2 — CID 106994002

IUPAC4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)nc2Cl)CCCN1
InChIInChI=1S/C11H11Cl2N3O2/c12-8-3-2-7(10(13)15-8)11(18)16-5-1-4-14-9(17)6-16/h2-3H,1,4-6H2,(H,14,17)
InChIKeyPOKAJWFYIUHBBR-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.35
Rot. Bonds1

About 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one

4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 106994002) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one
PubChem CID106994002
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Name4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(Cl)nc2Cl)CCCN1
InChIInChI=1S/C11H11Cl2N3O2/c12-8-3-2-7(10(13)15-8)11(18)16-5-1-4-14-9(17)6-16/h2-3H,1,4-6H2,(H,14,17)
InChIKeyPOKAJWFYIUHBBR-UHFFFAOYSA-N
XLogP1.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-2-one
CID 113230147
4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one
CID 65366073
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896852
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478
4-(2,4-dichlorobenzoyl)piperazin-2-one
CID 30288935
4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
CID 106993818
4-(quinoline-4-carbonyl)-1,4-diazepan-2-one
CID 78918249
4-(quinoline-5-carbonyl)-1,4-diazepan-2-one
CID 62898516
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(2,6-dichloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106994520

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one (CID 106994002) is 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccc(Cl)nc2Cl)CCCN1.
What is the InChIKey of 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is POKAJWFYIUHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2/c12-8-3-2-7(10(13)15-8)11(18)16-5-1-4-14-9(17)6-16/h2-3H,1,4-6H2,(H,14,17).
What are the key properties of 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one?
4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 288.13 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 106994002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).