(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C13H14N2O2 — CID 99646168

IUPAC(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCCOc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1
InChIInChI=1S/C13H14N2O2/c1-2-17-9-5-3-8(4-6-9)12-10-7-11(10)13(16)15-14-12/h3-6,10-11H,2,7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyVSPSLGHKWOMPGK-QWRGUYRKSA-N
MW230.27 g/mol
LogP1.56
Rot. Bonds3

About (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 99646168) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID99646168
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCCOc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1
InChIInChI=1S/C13H14N2O2/c1-2-17-9-5-3-8(4-6-9)12-10-7-11(10)13(16)15-14-12/h3-6,10-11H,2,7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyVSPSLGHKWOMPGK-QWRGUYRKSA-N
XLogP1.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 99646168) is (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CCOc1ccc(C2=NNC(=O)[C@H]3C[C@H]23)cc1.
What is the InChIKey of (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is VSPSLGHKWOMPGK-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-17-9-5-3-8(4-6-9)12-10-7-11(10)13(16)15-14-12/h3-6,10-11H,2,7H2,1H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
(1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 230.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-5-(4-ethoxyphenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 99646168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).