(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C14H18N2O2 — CID 927940

IUPAC(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(C[C@H]2CO2)C1
InChIInChI=1S/C14H18N2O2/c17-14-3-1-2-13-11-4-10(6-16(13)14)5-15(7-11)8-12-9-18-12/h1-3,10-12H,4-9H2/t10-,11+,12+/m1/s1
InChIKeyJVHGRPPYKMTKRC-WOPDTQHZSA-N
MW246.31 g/mol
LogP0.67
Rot. Bonds2

About (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 927940) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID927940
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(C[C@H]2CO2)C1
InChIInChI=1S/C14H18N2O2/c17-14-3-1-2-13-11-4-10(6-16(13)14)5-15(7-11)8-12-9-18-12/h1-3,10-12H,4-9H2/t10-,11+,12+/m1/s1
InChIKeyJVHGRPPYKMTKRC-WOPDTQHZSA-N
XLogP0.67
TPSA37.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 927940) is (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(C[C@H]2CO2)C1.
What is the InChIKey of (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JVHGRPPYKMTKRC-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14-3-1-2-13-11-4-10(6-16(13)14)5-15(7-11)8-12-9-18-12/h1-3,10-12H,4-9H2/t10-,11+,12+/m1/s1.
What are the key properties of (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 246.31 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 927940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).