(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

C20H28N2O2 — CID 71993193

IUPAC(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCC1CCN(C(=O)C2CC3CCC2O3)CCN1Cc1ccccc1
InChIInChI=1S/C20H28N2O2/c1-15-9-10-21(20(23)18-13-17-7-8-19(18)24-17)11-12-22(15)14-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3
InChIKeyKUIHUAXTYGYCFV-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.68
Rot. Bonds3

About (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 71993193) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID71993193
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCC1CCN(C(=O)C2CC3CCC2O3)CCN1Cc1ccccc1
InChIInChI=1S/C20H28N2O2/c1-15-9-10-21(20(23)18-13-17-7-8-19(18)24-17)11-12-22(15)14-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3
InChIKeyKUIHUAXTYGYCFV-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119896962
[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 98790873
(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801303
4,11-dibenzyl-1,5,8,12-tetramethyl-1,4,8,11-tetrazacyclotetradecane
CID 101436229
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 167940848
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone
CID 129424810

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (CID 71993193) is (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is CC1CCN(C(=O)C2CC3CCC2O3)CCN1Cc1ccccc1.
What is the InChIKey of (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is KUIHUAXTYGYCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15-9-10-21(20(23)18-13-17-7-8-19(18)24-17)11-12-22(15)14-16-5-3-2-4-6-16/h2-6,15,17-19H,7-14H2,1H3.
What are the key properties of (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 328.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 71993193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).