oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone

C20H28N2O4 — CID 110807125

IUPACoxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCCOc1ccc(C(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-2-14-25-17-8-6-16(7-9-17)19(23)21-10-4-11-22(13-12-21)20(24)18-5-3-15-26-18/h6-9,18H,2-5,10-15H2,1H3
InChIKeyZMPZYYFEYGIXHI-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.33
Rot. Bonds5

About oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone

oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110807125) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameoxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110807125
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameoxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCCOc1ccc(C(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-2-14-25-17-8-6-16(7-9-17)19(23)21-10-4-11-22(13-12-21)20(24)18-5-3-15-26-18/h6-9,18H,2-5,10-15H2,1H3
InChIKeyZMPZYYFEYGIXHI-UHFFFAOYSA-N
XLogP2.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
oxolan-2-yl-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 47024168
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
[(3S)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95097684
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808477
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-[4-(2-methoxypyrimidin-5-yl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274684
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 110807125) is oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone is CCCOc1ccc(C(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is ZMPZYYFEYGIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-14-25-17-8-6-16(7-9-17)19(23)21-10-4-11-22(13-12-21)20(24)18-5-3-15-26-18/h6-9,18H,2-5,10-15H2,1H3.
What are the key properties of oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone?
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 360.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110807125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).