(1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile

C15H14N2O2 — CID 132561795

IUPAC(1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile
SMILESCN1C(=O)[C@@]23C=C[C@@H]1[C@H]1C=C[C@@]2(C=C1C#N)COC3
InChIInChI=1S/C15H14N2O2/c1-17-12-3-5-15(13(17)18)9-19-8-14(15)4-2-11(12)10(6-14)7-16/h2-6,11-12H,8-9H2,1H3/t11-,12+,14+,15-/m0/s1
InChIKeyWSHWHPIBAOTQLG-MXYBEHONSA-N
MW254.29 g/mol
LogP1.04
Rot. Bonds

About (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile

(1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile (PubChem CID 132561795) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile.

Molecular Properties

Compound Name(1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile
PubChem CID132561795
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile
SMILESCN1C(=O)[C@@]23C=C[C@@H]1[C@H]1C=C[C@@]2(C=C1C#N)COC3
InChIInChI=1S/C15H14N2O2/c1-17-12-3-5-15(13(17)18)9-19-8-14(15)4-2-11(12)10(6-14)7-16/h2-6,11-12H,8-9H2,1H3/t11-,12+,14+,15-/m0/s1
InChIKeyWSHWHPIBAOTQLG-MXYBEHONSA-N
XLogP1.04
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile?
The IUPAC name of (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile (CID 132561795) is (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile.
What is the SMILES notation for (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile?
The canonical SMILES for (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile is CN1C(=O)[C@@]23C=C[C@@H]1[C@H]1C=C[C@@]2(C=C1C#N)COC3.
What is the InChIKey of (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile?
The InChIKey is WSHWHPIBAOTQLG-MXYBEHONSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-17-12-3-5-15(13(17)18)9-19-8-14(15)4-2-11(12)10(6-14)7-16/h2-6,11-12H,8-9H2,1H3/t11-,12+,14+,15-/m0/s1.
What are the key properties of (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile?
(1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile has a molecular weight of 254.29 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S)-7-methyl-6-oxo-3-oxa-7-azatetracyclo[7.2.2.25,8.01,5]pentadeca-10,12,14-triene-10-carbonitrile is sourced from PubChem (CID 132561795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).