(7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one

C7H12N2O — CID 122463214

IUPAC(7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one
SMILESCC[C@H]1C2CNCC(=O)N21
InChIInChI=1S/C7H12N2O/c1-2-5-6-3-8-4-7(10)9(5)6/h5-6,8H,2-4H2,1H3/t5-,6?,9?/m0/s1
InChIKeyJZIUGCCMZFIWGI-YXDJQVONSA-N
MW140.19 g/mol
LogP-0.42
Rot. Bonds1

About (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one

(7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one (PubChem CID 122463214) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one
PubChem CID122463214
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one
SMILESCC[C@H]1C2CNCC(=O)N21
InChIInChI=1S/C7H12N2O/c1-2-5-6-3-8-4-7(10)9(5)6/h5-6,8H,2-4H2,1H3/t5-,6?,9?/m0/s1
InChIKeyJZIUGCCMZFIWGI-YXDJQVONSA-N
XLogP-0.42
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one (CID 122463214) is (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one is CC[C@H]1C2CNCC(=O)N21.
What is the InChIKey of (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one?
The InChIKey is JZIUGCCMZFIWGI-YXDJQVONSA-N. The full InChI is InChI=1S/C7H12N2O/c1-2-5-6-3-8-4-7(10)9(5)6/h5-6,8H,2-4H2,1H3/t5-,6?,9?/m0/s1.
What are the key properties of (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one?
(7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one has a molecular weight of 140.19 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-1,4-diazabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 122463214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).