4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one

C10H16N2O3 — CID 103872787

IUPAC4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)[C@@H]2CCCO2)CCCN1
InChIInChI=1S/C10H16N2O3/c13-9-7-12(5-2-4-11-9)10(14)8-3-1-6-15-8/h8H,1-7H2,(H,11,13)/t8-/m0/s1
InChIKeyBMSSSGBHDCVTGK-QMMMGPOBSA-N
MW212.25 g/mol
LogP-0.49
Rot. Bonds1

About 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one

4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one (PubChem CID 103872787) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
PubChem CID103872787
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)[C@@H]2CCCO2)CCCN1
InChIInChI=1S/C10H16N2O3/c13-9-7-12(5-2-4-11-9)10(14)8-3-1-6-15-8/h8H,1-7H2,(H,11,13)/t8-/m0/s1
InChIKeyBMSSSGBHDCVTGK-QMMMGPOBSA-N
XLogP-0.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxetane-2-carbonyl)piperazin-2-one
CID 126989346
1-(oxolane-2-carbonyl)-1,4-diazepan-5-one
CID 60707955
4-(oxane-4-carbonyl)-1,4-diazepan-2-one
CID 62896279
5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427282
4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
CID 62898935
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
(5R)-9-[(2R)-oxolane-2-carbonyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97484681
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366606
(3,5-dimethylpiperazin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 104856276
(3,5-dimethylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 63863884
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one (CID 103872787) is 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)[C@@H]2CCCO2)CCCN1.
What is the InChIKey of 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one?
The InChIKey is BMSSSGBHDCVTGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O3/c13-9-7-12(5-2-4-11-9)10(14)8-3-1-6-15-8/h8H,1-7H2,(H,11,13)/t8-/m0/s1.
What are the key properties of 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one?
4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one has a molecular weight of 212.25 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 103872787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).