(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one

C13H13NO2 — CID 132839335

IUPAC(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one
SMILESO=C1c2ccccc2N2OC[C@@H]3CCC[C@@]132
InChIInChI=1S/C13H13NO2/c15-12-10-5-1-2-6-11(10)14-13(12)7-3-4-9(13)8-16-14/h1-2,5-6,9H,3-4,7-8H2/t9-,13-/m0/s1
InChIKeyBXRFBHYAKFEEQD-ZANVPECISA-N
MW215.25 g/mol
LogP2.17
Rot. Bonds

About (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one

(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one (PubChem CID 132839335) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one
PubChem CID132839335
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one
SMILESO=C1c2ccccc2N2OC[C@@H]3CCC[C@@]132
InChIInChI=1S/C13H13NO2/c15-12-10-5-1-2-6-11(10)14-13(12)7-3-4-9(13)8-16-14/h1-2,5-6,9H,3-4,7-8H2/t9-,13-/m0/s1
InChIKeyBXRFBHYAKFEEQD-ZANVPECISA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one?
The IUPAC name of (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one (CID 132839335) is (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one.
What is the SMILES notation for (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one?
The canonical SMILES for (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one is O=C1c2ccccc2N2OC[C@@H]3CCC[C@@]132.
What is the InChIKey of (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one?
The InChIKey is BXRFBHYAKFEEQD-ZANVPECISA-N. The full InChI is InChI=1S/C13H13NO2/c15-12-10-5-1-2-6-11(10)14-13(12)7-3-4-9(13)8-16-14/h1-2,5-6,9H,3-4,7-8H2/t9-,13-/m0/s1.
What are the key properties of (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one?
(1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one has a molecular weight of 215.25 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-10-oxa-9-azatetracyclo[7.6.0.01,12.03,8]pentadeca-3,5,7-trien-2-one is sourced from PubChem (CID 132839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).