[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

C21H24ClN3O2 — CID 24771420

IUPAC[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
InChIKeyAHYIQKYLWZRVTE-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.23
Rot. Bonds4

About [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (PubChem CID 24771420) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
PubChem CID24771420
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
InChIKeyAHYIQKYLWZRVTE-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 [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (CID 24771420) is [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The InChIKey is AHYIQKYLWZRVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2.
What are the key properties of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
[6-(4-chlorophenoxy)-3-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 [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24771420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).