9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol

C12H13NO3 — CID 2732887

IUPAC9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol
SMILESOCC12COC3c4ccccc4C(OC1)N32
InChIInChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2
InChIKeyKBEWMKWVRLHQLS-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.79
Rot. Bonds1

About 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol

9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol (PubChem CID 2732887) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol.

Molecular Properties

Compound Name9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol
PubChem CID2732887
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol
SMILESOCC12COC3c4ccccc4C(OC1)N32
InChIInChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2
InChIKeyKBEWMKWVRLHQLS-UHFFFAOYSA-N
XLogP0.79
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol?
The IUPAC name of 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol (CID 2732887) is 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol.
What is the SMILES notation for 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol?
The canonical SMILES for 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol is OCC12COC3c4ccccc4C(OC1)N32.
What is the InChIKey of 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol?
The InChIKey is KBEWMKWVRLHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-5-12-6-15-10-8-3-1-2-4-9(8)11(13(10)12)16-7-12/h1-4,10-11,14H,5-7H2.
What are the key properties of 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol?
9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol has a molecular weight of 219.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dioxa-14-azatetracyclo[6.5.1.02,7.011,14]tetradeca-2,4,6-trien-11-ylmethanol is sourced from PubChem (CID 2732887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).