[5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

C21H24ClN3O2 — CID 24770906

IUPAC[5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2cccc(Cl)c2)cn1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-16-4-1-7-18(14-16)27-19-8-9-20(23-15-19)21(26)25-11-3-10-24(12-13-25)17-5-2-6-17/h1,4,7-9,14-15,17H,2-3,5-6,10-13H2
InChIKeySWRXGMYKZKAHPS-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.23
Rot. Bonds4

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

[5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (PubChem CID 24770906) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
PubChem CID24770906
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name[5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2cccc(Cl)c2)cn1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-16-4-1-7-18(14-16)27-19-8-9-20(23-15-19)21(26)25-11-3-10-24(12-13-25)17-5-2-6-17/h1,4,7-9,14-15,17H,2-3,5-6,10-13H2
InChIKeySWRXGMYKZKAHPS-UHFFFAOYSA-N
XLogP4.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (CID 24770906) is [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(Oc2cccc(Cl)c2)cn1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SWRXGMYKZKAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-16-4-1-7-18(14-16)27-19-8-9-20(23-15-19)21(26)25-11-3-10-24(12-13-25)17-5-2-6-17/h1,4,7-9,14-15,17H,2-3,5-6,10-13H2.
What are the key properties of [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
[5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone has a molecular weight of 385.90 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenoxy)-2-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24770906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).