(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one

C11H12N4O2 — CID 10823453

IUPAC(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESO=C1N[C@@H]2CCN(C(=O)/C=C/c3cnc[nH]3)[C@H]12
InChIInChI=1S/C11H12N4O2/c16-9(2-1-7-5-12-6-13-7)15-4-3-8-10(15)11(17)14-8/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,14,17)/b2-1+/t8-,10+/m1/s1
InChIKeyJSMWZPIOKIXBFE-VWFREUPPSA-N
MW232.24 g/mol
LogP-0.48
Rot. Bonds2

About (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one

(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one (PubChem CID 10823453) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
PubChem CID10823453
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESO=C1N[C@@H]2CCN(C(=O)/C=C/c3cnc[nH]3)[C@H]12
InChIInChI=1S/C11H12N4O2/c16-9(2-1-7-5-12-6-13-7)15-4-3-8-10(15)11(17)14-8/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,14,17)/b2-1+/t8-,10+/m1/s1
InChIKeyJSMWZPIOKIXBFE-VWFREUPPSA-N
XLogP-0.48
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one (CID 10823453) is (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one is O=C1N[C@@H]2CCN(C(=O)/C=C/c3cnc[nH]3)[C@H]12.
What is the InChIKey of (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The InChIKey is JSMWZPIOKIXBFE-VWFREUPPSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-9(2-1-7-5-12-6-13-7)15-4-3-8-10(15)11(17)14-8/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,14,17)/b2-1+/t8-,10+/m1/s1.
What are the key properties of (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
(1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one has a molecular weight of 232.24 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 10823453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).