12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene

C13H15NO2 — CID 118712356

IUPAC12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene
SMILESc1c2c(cc3c1OCO3)C1NCCCC1C2
InChIInChI=1S/C13H15NO2/c1-2-8-4-9-5-11-12(16-7-15-11)6-10(9)13(8)14-3-1/h5-6,8,13-14H,1-4,7H2
InChIKeyJFXHPCAKMLEPSV-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.01
Rot. Bonds

About 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene

12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene (PubChem CID 118712356) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene.

Molecular Properties

Compound Name12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene
PubChem CID118712356
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene
SMILESc1c2c(cc3c1OCO3)C1NCCCC1C2
InChIInChI=1S/C13H15NO2/c1-2-8-4-9-5-11-12(16-7-15-11)6-10(9)13(8)14-3-1/h5-6,8,13-14H,1-4,7H2
InChIKeyJFXHPCAKMLEPSV-UHFFFAOYSA-N
XLogP2.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
The IUPAC name of 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene (CID 118712356) is 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene.
What is the SMILES notation for 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
The canonical SMILES for 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene is c1c2c(cc3c1OCO3)C1NCCCC1C2.
What is the InChIKey of 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
The InChIKey is JFXHPCAKMLEPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-8-4-9-5-11-12(16-7-15-11)6-10(9)13(8)14-3-1/h5-6,8,13-14H,1-4,7H2.
What are the key properties of 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene?
12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene has a molecular weight of 217.27 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dioxa-3-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),9,11(15)-triene is sourced from PubChem (CID 118712356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).