5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one

C20H35N3O2 — CID 138808568

IUPAC5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one
SMILESO=C1CCC(N2CCCN(C(=O)CCC3CCCCC3)CC2)CCN1
InChIInChI=1S/C20H35N3O2/c24-19-9-8-18(11-12-21-19)22-13-4-14-23(16-15-22)20(25)10-7-17-5-2-1-3-6-17/h17-18H,1-16H2,(H,21,24)
InChIKeyHRWSDBAPGLWERF-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.55
Rot. Bonds4

About 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one

5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one (PubChem CID 138808568) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one.

Molecular Properties

Compound Name5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one
PubChem CID138808568
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one
SMILESO=C1CCC(N2CCCN(C(=O)CCC3CCCCC3)CC2)CCN1
InChIInChI=1S/C20H35N3O2/c24-19-9-8-18(11-12-21-19)22-13-4-14-23(16-15-22)20(25)10-7-17-5-2-1-3-6-17/h17-18H,1-16H2,(H,21,24)
InChIKeyHRWSDBAPGLWERF-UHFFFAOYSA-N
XLogP2.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one?
The IUPAC name of 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one (CID 138808568) is 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one.
What is the SMILES notation for 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one?
The canonical SMILES for 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one is O=C1CCC(N2CCCN(C(=O)CCC3CCCCC3)CC2)CCN1.
What is the InChIKey of 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one?
The InChIKey is HRWSDBAPGLWERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c24-19-9-8-18(11-12-21-19)22-13-4-14-23(16-15-22)20(25)10-7-17-5-2-1-3-6-17/h17-18H,1-16H2,(H,21,24).
What are the key properties of 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one?
5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one has a molecular weight of 349.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]azepan-2-one is sourced from PubChem (CID 138808568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).