[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C20H23Cl2N3O2 — CID 24771364

IUPAC[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(2)24-8-3-9-25(11-10-24)20(26)15-4-7-19(23-13-15)27-16-5-6-17(21)18(22)12-16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyQSSSUQCOVXDUKG-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.74
Rot. Bonds4

About [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 24771364) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID24771364
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(2)24-8-3-9-25(11-10-24)20(26)15-4-7-19(23-13-15)27-16-5-6-17(21)18(22)12-16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyQSSSUQCOVXDUKG-UHFFFAOYSA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

Jnj-39220675
CID 24771368
2-(4-Chlorophenoxy)nicotinamide
CID 2774902
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(3,4-dichlorophenoxy)pyridin-3-yl)methanone
CID 24771363
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-phenoxypyridin-3-yl)methanone
CID 24771416
(6-(3-Chlorophenoxy)pyridin-3-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 24771419
(6-(4-Chlorophenoxy)pyridin-3-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 24771420
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(3-fluorophenoxy)pyridin-3-yl)methanone
CID 24771524
(5-(3,4-Dichlorophenoxy)pyridin-2-yl)(4-isopropyl-1,4-diazepan-1-yl)methanone
CID 24771627
2-(3-Chlorophenoxy)nicotinamide
CID 1211466
(6-(2-Chlorophenoxy)pyridin-3-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 24770909
(6-(2-Chlorophenoxy)pyridin-3-yl)(4-isopropylpiperazin-1-yl)methanone
CID 24770911
(6-(2-Chlorophenoxy)pyridin-3-yl)(4-cyclopentylpiperazin-1-yl)methanone
CID 24770912

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 24771364) is [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)nc2)CC1.
What is the InChIKey of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is QSSSUQCOVXDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-14(2)24-8-3-9-25(11-10-24)20(26)15-4-7-19(23-13-15)27-16-5-6-17(21)18(22)12-16/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 408.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24771364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).