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

C11H13Cl2N3O — CID 106993818

IUPAC4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccc(Cl)nc2Cl)CCCN1
InChIInChI=1S/C11H13Cl2N3O/c12-9-3-2-8(11(13)15-9)6-16-5-1-4-14-10(17)7-16/h2-3H,1,4-7H2,(H,14,17)
InChIKeySHHIXTRAKRFQGH-UHFFFAOYSA-N
MW274.15 g/mol
LogP1.71
Rot. Bonds2

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

4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one (PubChem CID 106993818) has the molecular formula C11H13Cl2N3O and a molecular weight of 274.15 g/mol. Its IUPAC name is 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
PubChem CID106993818
Molecular FormulaC11H13Cl2N3O
Molecular Weight274.15 g/mol
Exact Mass273.04
IUPAC Name4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
SMILESO=C1CN(Cc2ccc(Cl)nc2Cl)CCCN1
InChIInChI=1S/C11H13Cl2N3O/c12-9-3-2-8(11(13)15-9)6-16-5-1-4-14-10(17)7-16/h2-3H,1,4-7H2,(H,14,17)
InChIKeySHHIXTRAKRFQGH-UHFFFAOYSA-N
XLogP1.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.71
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-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 80664842
4-[(2-chloro-3-pyridinyl)methyl]piperazin-2-one
CID 60617185
4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 106994002
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
7-[(2,6-dichloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935032
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106994934
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
CID 106993775
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77066548
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one (CID 106993818) is 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one is O=C1CN(Cc2ccc(Cl)nc2Cl)CCCN1.
What is the InChIKey of 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one?
The InChIKey is SHHIXTRAKRFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O/c12-9-3-2-8(11(13)15-9)6-16-5-1-4-14-10(17)7-16/h2-3H,1,4-7H2,(H,14,17).
What are the key properties of 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one?
4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one has a molecular weight of 274.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 106993818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).