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

C20H23Cl2N3O2 — CID 24771576

IUPAC[6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2cccc(Oc3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(2)24-9-4-10-25(12-11-24)20(26)18-5-3-6-19(23-18)27-15-7-8-16(21)17(22)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyAIGFOSRTRIRODL-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.74
Rot. Bonds4

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

[6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 24771576) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID24771576
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name[6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2cccc(Oc3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(2)24-9-4-10-25(12-11-24)20(26)18-5-3-6-19(23-18)27-15-7-8-16(21)17(22)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyAIGFOSRTRIRODL-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

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 24771576) is [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)c2cccc(Oc3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is AIGFOSRTRIRODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-14(2)24-9-4-10-25(12-11-24)20(26)18-5-3-6-19(23-18)27-15-7-8-16(21)17(22)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3.
What are the key properties of [6-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[6-(3,4-dichlorophenoxy)-2-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)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24771576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).