4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one

C12H9NO5 — CID 10198790

IUPAC4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one
SMILESO=C1c2cc3c(cc2OC2OCCN12)OC=CO3
InChIInChI=1S/C12H9NO5/c14-11-7-5-9-10(16-4-3-15-9)6-8(7)18-12-13(11)1-2-17-12/h3-6,12H,1-2H2
InChIKeyNTMDACCKRDPCQX-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.08
Rot. Bonds

About 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one

4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one (PubChem CID 10198790) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one.

Molecular Properties

Compound Name4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one
PubChem CID10198790
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one
SMILESO=C1c2cc3c(cc2OC2OCCN12)OC=CO3
InChIInChI=1S/C12H9NO5/c14-11-7-5-9-10(16-4-3-15-9)6-8(7)18-12-13(11)1-2-17-12/h3-6,12H,1-2H2
InChIKeyNTMDACCKRDPCQX-UHFFFAOYSA-N
XLogP1.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one?
The IUPAC name of 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one (CID 10198790) is 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one.
What is the SMILES notation for 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one?
The canonical SMILES for 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one is O=C1c2cc3c(cc2OC2OCCN12)OC=CO3.
What is the InChIKey of 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one?
The InChIKey is NTMDACCKRDPCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-11-7-5-9-10(16-4-3-15-9)6-8(7)18-12-13(11)1-2-17-12/h3-6,12H,1-2H2.
What are the key properties of 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one?
4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one has a molecular weight of 247.21 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,11,13-tetraoxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),5,9-tetraen-17-one is sourced from PubChem (CID 10198790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).