1,4-diazepan-1-yl(oxan-3-yl)methanone

C11H20N2O2 — CID 62758261

IUPAC1,4-diazepan-1-yl(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)N1CCCNCC1
InChIInChI=1S/C11H20N2O2/c14-11(10-3-1-8-15-9-10)13-6-2-4-12-5-7-13/h10,12H,1-9H2
InChIKeyXQNKKXQZIRJBBE-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.23
Rot. Bonds1

About 1,4-diazepan-1-yl(oxan-3-yl)methanone

1,4-diazepan-1-yl(oxan-3-yl)methanone (PubChem CID 62758261) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(oxan-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(oxan-3-yl)methanone
PubChem CID62758261
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1,4-diazepan-1-yl(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)N1CCCNCC1
InChIInChI=1S/C11H20N2O2/c14-11(10-3-1-8-15-9-10)13-6-2-4-12-5-7-13/h10,12H,1-9H2
InChIKeyXQNKKXQZIRJBBE-UHFFFAOYSA-N
XLogP0.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Oxa-7,10-diazaspiro(5.6)dodecan-11-one
CID 125511553
N-(2-aminoethyl)-N-(2,2-difluoroethyl)oxane-3-carboxamide
CID 107493381
N-(2-aminoethyl)-N-(2,2,2-trifluoroethyl)oxane-3-carboxamide
CID 113966253
N-(3-amino-2,2-difluoropropyl)oxane-3-carboxamide
CID 114383687
N-(2-Aminoethyl)oxane-3-carboxamide
CID 15035311
1-(1,4-Diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 59143312
N-(cyanomethyl)oxane-3-carboxamide
CID 63013472
N-propyloxane-3-carboxamide
CID 63085327
N-(5-aminopentyl)oxane-3-carboxamide
CID 64419759
4-(Oxane-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493499
(3R)-N-hexyloxane-3-carboxamide
CID 68101828
N-(2-aminoethyl)-2-(oxan-4-yl)acetamide
CID 83617787

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(oxan-3-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(oxan-3-yl)methanone (CID 62758261) is 1,4-diazepan-1-yl(oxan-3-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(oxan-3-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(oxan-3-yl)methanone is O=C(C1CCCOC1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(oxan-3-yl)methanone?
The InChIKey is XQNKKXQZIRJBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c14-11(10-3-1-8-15-9-10)13-6-2-4-12-5-7-13/h10,12H,1-9H2.
What are the key properties of 1,4-diazepan-1-yl(oxan-3-yl)methanone?
1,4-diazepan-1-yl(oxan-3-yl)methanone has a molecular weight of 212.29 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(oxan-3-yl)methanone is sourced from PubChem (CID 62758261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).