(4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone

C21H25N3O2 — CID 24771416

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H25N3O2/c25-21(24-13-5-12-23(14-15-24)18-6-4-7-18)17-10-11-20(22-16-17)26-19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15H2
InChIKeyRJCAOGYBDXETJS-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.57
Rot. Bonds4

About (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone

(4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone (PubChem CID 24771416) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone
PubChem CID24771416
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C21H25N3O2/c25-21(24-13-5-12-23(14-15-24)18-6-4-7-18)17-10-11-20(22-16-17)26-19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15H2
InChIKeyRJCAOGYBDXETJS-UHFFFAOYSA-N
XLogP3.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone (CID 24771416) is (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone is O=C(c1ccc(Oc2ccccc2)nc1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone?
The InChIKey is RJCAOGYBDXETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(24-13-5-12-23(14-15-24)18-6-4-7-18)17-10-11-20(22-16-17)26-19-8-2-1-3-9-19/h1-3,8-11,16,18H,4-7,12-15H2.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone?
(4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone has a molecular weight of 351.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-(6-phenoxy-3-pyridinyl)methanone is sourced from PubChem (CID 24771416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).