13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one

C14H13NO3 — CID 12861075

IUPAC13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one
SMILESO=C1CCC2=C1c1cc3c(cc1CCN2)OCO3
InChIInChI=1S/C14H13NO3/c16-11-2-1-10-14(11)9-6-13-12(17-7-18-13)5-8(9)3-4-15-10/h5-6,15H,1-4,7H2
InChIKeyZRUHUGDKUSRMSY-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.63
Rot. Bonds

About 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one

13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one (PubChem CID 12861075) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one.

Molecular Properties

Compound Name13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one
PubChem CID12861075
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one
SMILESO=C1CCC2=C1c1cc3c(cc1CCN2)OCO3
InChIInChI=1S/C14H13NO3/c16-11-2-1-10-14(11)9-6-13-12(17-7-18-13)5-8(9)3-4-15-10/h5-6,15H,1-4,7H2
InChIKeyZRUHUGDKUSRMSY-UHFFFAOYSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one?
The IUPAC name of 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one (CID 12861075) is 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one.
What is the SMILES notation for 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one?
The canonical SMILES for 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one is O=C1CCC2=C1c1cc3c(cc1CCN2)OCO3.
What is the InChIKey of 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one?
The InChIKey is ZRUHUGDKUSRMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-11-2-1-10-14(11)9-6-13-12(17-7-18-13)5-8(9)3-4-15-10/h5-6,15H,1-4,7H2.
What are the key properties of 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one?
13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one has a molecular weight of 243.26 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dioxa-7-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),10,12(16)-tetraen-3-one is sourced from PubChem (CID 12861075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).