11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane

C16H15NO2 — CID 174622317

IUPAC11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane
SMILESC1CCOC1.c1ccc2c(c1)[nH]c1c3c(ccc12)O3
InChIInChI=1S/C12H7NO.C4H8O/c1-2-4-9-7(3-1)8-5-6-10-12(14-10)11(8)13-9;1-2-4-5-3-1/h1-6,13H;1-4H2
InChIKeyQDKVRNIHHFIPSD-UHFFFAOYSA-N
MW253.30 g/mol
LogP4.22
Rot. Bonds

About 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane

11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane (PubChem CID 174622317) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane.

Molecular Properties

Compound Name11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane
PubChem CID174622317
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane
SMILESC1CCOC1.c1ccc2c(c1)[nH]c1c3c(ccc12)O3
InChIInChI=1S/C12H7NO.C4H8O/c1-2-4-9-7(3-1)8-5-6-10-12(14-10)11(8)13-9;1-2-4-5-3-1/h1-6,13H;1-4H2
InChIKeyQDKVRNIHHFIPSD-UHFFFAOYSA-N
XLogP4.22
TPSA37.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane?
The IUPAC name of 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane (CID 174622317) is 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane.
What is the SMILES notation for 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane?
The canonical SMILES for 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane is C1CCOC1.c1ccc2c(c1)[nH]c1c3c(ccc12)O3.
What is the InChIKey of 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane?
The InChIKey is QDKVRNIHHFIPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO.C4H8O/c1-2-4-9-7(3-1)8-5-6-10-12(14-10)11(8)13-9;1-2-4-5-3-1/h1-6,13H;1-4H2.
What are the key properties of 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane?
11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane has a molecular weight of 253.30 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2,4,6,10(12),13-hexaene;oxolane is sourced from PubChem (CID 174622317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).