1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

C20H28N2O3 — CID 71975296

IUPAC1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)CC2CCCO2)CC1
InChIInChI=1S/C20H28N2O3/c23-19(10-9-17-6-2-1-3-7-17)21-11-5-12-22(14-13-21)20(24)16-18-8-4-15-25-18/h1-3,6-7,18H,4-5,8-16H2
InChIKeyUSXTYQDDQCJTSX-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one

1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (PubChem CID 71975296) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
PubChem CID71975296
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)CC2CCCO2)CC1
InChIInChI=1S/C20H28N2O3/c23-19(10-9-17-6-2-1-3-7-17)21-11-5-12-22(14-13-21)20(24)16-18-8-4-15-25-18/h1-3,6-7,18H,4-5,8-16H2
InChIKeyUSXTYQDDQCJTSX-UHFFFAOYSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121054041
2-[4-[2-[(2R)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 94115032
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110414536
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 120790290
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754744
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
3-(3-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110797568

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one (CID 71975296) is 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCN(C(=O)CC2CCCO2)CC1.
What is the InChIKey of 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
The InChIKey is USXTYQDDQCJTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(10-9-17-6-2-1-3-7-17)21-11-5-12-22(14-13-21)20(24)16-18-8-4-15-25-18/h1-3,6-7,18H,4-5,8-16H2.
What are the key properties of 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one?
1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one has a molecular weight of 344.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 71975296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).