5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one

C16H13NO4 — CID 102431032

IUPAC5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one
SMILESCOc1ccc2c(c1)Cc1cc3c(cc1NC2=O)OCO3
InChIInChI=1S/C16H13NO4/c1-19-11-2-3-12-9(5-11)4-10-6-14-15(21-8-20-14)7-13(10)17-16(12)18/h2-3,5-7H,4,8H2,1H3,(H,17,18)
InChIKeyGPGPXRDEMZCTSH-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.58
Rot. Bonds1

About 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one

5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one (PubChem CID 102431032) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one.

Molecular Properties

Compound Name5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one
PubChem CID102431032
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one
SMILESCOc1ccc2c(c1)Cc1cc3c(cc1NC2=O)OCO3
InChIInChI=1S/C16H13NO4/c1-19-11-2-3-12-9(5-11)4-10-6-14-15(21-8-20-14)7-13(10)17-16(12)18/h2-3,5-7H,4,8H2,1H3,(H,17,18)
InChIKeyGPGPXRDEMZCTSH-UHFFFAOYSA-N
XLogP2.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one?
The IUPAC name of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one (CID 102431032) is 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one.
What is the SMILES notation for 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one?
The canonical SMILES for 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one is COc1ccc2c(c1)Cc1cc3c(cc1NC2=O)OCO3.
What is the InChIKey of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one?
The InChIKey is GPGPXRDEMZCTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-19-11-2-3-12-9(5-11)4-10-6-14-15(21-8-20-14)7-13(10)17-16(12)18/h2-3,5-7H,4,8H2,1H3,(H,17,18).
What are the key properties of 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one?
5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one has a molecular weight of 283.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-14,16-dioxa-10-azatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),3(8),4,6,11,13(17)-hexaen-9-one is sourced from PubChem (CID 102431032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).