1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone

C18H24N2O3 — CID 110797536

IUPAC1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H24N2O3/c21-17(14-15-6-2-1-3-7-15)19-9-5-10-20(12-11-19)18(22)16-8-4-13-23-16/h1-3,6-7,16H,4-5,8-14H2
InChIKeyHVRRAIQZRHIFQH-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.47
Rot. Bonds3

About 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 110797536) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID110797536
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H24N2O3/c21-17(14-15-6-2-1-3-7-15)19-9-5-10-20(12-11-19)18(22)16-8-4-13-23-16/h1-3,6-7,16H,4-5,8-14H2
InChIKeyHVRRAIQZRHIFQH-UHFFFAOYSA-N
XLogP1.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110807200
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 110797536) is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is HVRRAIQZRHIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(14-15-6-2-1-3-7-15)19-9-5-10-20(12-11-19)18(22)16-8-4-13-23-16/h1-3,6-7,16H,4-5,8-14H2.
What are the key properties of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 316.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 110797536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).