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

C20H21Cl2N3O2 — CID 24771574

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
SMILESO=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C20H21Cl2N3O2/c21-16-8-7-15(13-17(16)22)27-19-4-1-3-18(23-19)20(26)25-10-2-9-24(11-12-25)14-5-6-14/h1,3-4,7-8,13-14H,2,5-6,9-12H2
InChIKeyHUDFUERWOWRKLR-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.49
Rot. Bonds4

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

(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone (PubChem CID 24771574) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
PubChem CID24771574
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone
SMILESO=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C20H21Cl2N3O2/c21-16-8-7-15(13-17(16)22)27-19-4-1-3-18(23-19)20(26)25-10-2-9-24(11-12-25)14-5-6-14/h1,3-4,7-8,13-14H,2,5-6,9-12H2
InChIKeyHUDFUERWOWRKLR-UHFFFAOYSA-N
XLogP4.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Pyridine amide, 12
CID 44236998
(4-Cyclobutyl-1,4-diazepan-1-yl)(6-(3,4-dichlorophenoxy)pyridin-3-yl)methanone
CID 24771363
(5-(3,4-Dichlorophenoxy)pyridin-2-yl)(4-isopropyl-1,4-diazepan-1-yl)methanone
CID 24771627
(5-(3-Chlorophenoxy)pyridin-2-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methanone
CID 24770906
(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
[6-(4-chlorophenoxy)-2-pyridinyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 75426035
N-[3-(aminomethyl)phenyl]-6-(3,4-dichlorophenoxy)pyridine-2-carboxamide
CID 177661776
[6-(4-Chloro-3-methylphenoxy)pyridin-2-yl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 68458453

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone (CID 24771574) is (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone is O=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CC2)CC1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
The InChIKey is HUDFUERWOWRKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c21-16-8-7-15(13-17(16)22)27-19-4-1-3-18(23-19)20(26)25-10-2-9-24(11-12-25)14-5-6-14/h1,3-4,7-8,13-14H,2,5-6,9-12H2.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone has a molecular weight of 406.31 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[6-(3,4-dichlorophenoxy)-2-pyridinyl]methanone is sourced from PubChem (CID 24771574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).