(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

C16H18N2O2 — CID 161392599

IUPAC(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESO=C1NC2C1[C@@H]1C=C[C@H]2C1.O=C1N[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/2C8H9NO/c2*10-8-6-4-1-2-5(3-4)7(6)9-8/h2*1-2,4-7H,3H2,(H,9,10)/t4-,5+,6?,7?;4-,5+,6+,7-/m11/s1
InChIKeyVTEKDQLTEZVMDA-MEOUAMQOSA-N
MW270.33 g/mol
LogP0.61
Rot. Bonds

About (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (PubChem CID 161392599) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.

Molecular Properties

Compound Name(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
PubChem CID161392599
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESO=C1NC2C1[C@@H]1C=C[C@H]2C1.O=C1N[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/2C8H9NO/c2*10-8-6-4-1-2-5(3-4)7(6)9-8/h2*1-2,4-7H,3H2,(H,9,10)/t4-,5+,6?,7?;4-,5+,6+,7-/m11/s1
InChIKeyVTEKDQLTEZVMDA-MEOUAMQOSA-N
XLogP0.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one with MolForge

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Related Compounds

(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one
CID 100895297
(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
CID 15150627
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
3-azatricyclo[4.2.2.02,5]deca-7,9-dien-4-one
CID 55286164
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
CID 122205081
(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
CID 98404907
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The IUPAC name of (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (CID 161392599) is (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.
What is the SMILES notation for (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The canonical SMILES for (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is O=C1NC2C1[C@@H]1C=C[C@H]2C1.O=C1N[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The InChIKey is VTEKDQLTEZVMDA-MEOUAMQOSA-N. The full InChI is InChI=1S/2C8H9NO/c2*10-8-6-4-1-2-5(3-4)7(6)9-8/h2*1-2,4-7H,3H2,(H,9,10)/t4-,5+,6?,7?;4-,5+,6+,7-/m11/s1.
What are the key properties of (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one has a molecular weight of 270.33 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is sourced from PubChem (CID 161392599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).