[5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C20H23Cl2N3O2 — CID 24771627

IUPAC[5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cn2)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(2)24-8-3-9-25(11-10-24)20(26)19-7-5-16(13-23-19)27-15-4-6-17(21)18(22)12-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyYFNWBTBLBHMBJB-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.74
Rot. Bonds4

About [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

[5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 24771627) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID24771627
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name[5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cn2)CC1
InChIInChI=1S/C20H23Cl2N3O2/c1-14(2)24-8-3-9-25(11-10-24)20(26)19-7-5-16(13-23-19)27-15-4-6-17(21)18(22)12-15/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyYFNWBTBLBHMBJB-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 [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-Cyclobutyl-1,4-diazepan-1-yl)(5-(2-fluorophenoxy)pyridin-2-yl)methanone
CID 24770908
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(3,4-dichlorophenoxy)pyridin-3-yl)methanone
CID 24771363
(5-(3-Chlorophenoxy)pyridin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 24770906
(4-Cyclobutyl-1,4-diazepan-1-yl)(5-(3-fluorophenoxy)pyridin-2-yl)methanone
CID 24770907
(6-(3,4-Dichlorophenoxy)pyridin-3-yl)(4-isopropylpiperazin-1-yl)methanone
CID 24771241
(6-(3,4-Dichlorophenoxy)pyridin-3-yl)(4-isopropyl-1,4-diazepan-1-yl)methanone
CID 24771364
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(3,4-dichlorophenoxy)pyridin-2-yl)methanone
CID 24771575
(6-(3,4-Dichlorophenoxy)pyridin-2-yl)(4-isopropyl-1,4-diazepan-1-yl)methanone
CID 24771576
(4-Cyclopropyl-1,4-diazepan-1-yl)(5-(3,4-dichlorophenoxy)pyridin-2-yl)methanone
CID 24771629
(5-(4-Chlorophenoxy)pyridin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 24771740
(4-Cyclobutyl-1,4-diazepan-1-yl)(5-(4-fluorophenoxy)pyridin-2-yl)methanone
CID 24771741
(4-Cyclopropyl-1,4-diazepan-1-yl)(6-(3,4-dichlorophenoxy)pyridin-2-yl)methanone
CID 24771574

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 24771627) is [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is CC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cn2)CC1.
What is the InChIKey of [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is YFNWBTBLBHMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-14(2)24-8-3-9-25(11-10-24)20(26)19-7-5-16(13-23-19)27-15-4-6-17(21)18(22)12-15/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
[5-(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 [5-(3,4-dichlorophenoxy)-2-pyridinyl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24771627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).