14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one

C18H15NO4 — CID 68827772

IUPAC14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one
SMILESCN1C(=O)c2ccccc2C2c3cc4c(cc3OCC21)OCO4
InChIInChI=1S/C18H15NO4/c1-19-13-8-21-14-7-16-15(22-9-23-16)6-12(14)17(13)10-4-2-3-5-11(10)18(19)20/h2-7,13,17H,8-9H2,1H3
InChIKeyVYAUGDIEILQQQL-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.39
Rot. Bonds

About 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one

14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one (PubChem CID 68827772) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one.

Molecular Properties

Compound Name14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one
PubChem CID68827772
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one
SMILESCN1C(=O)c2ccccc2C2c3cc4c(cc3OCC21)OCO4
InChIInChI=1S/C18H15NO4/c1-19-13-8-21-14-7-16-15(22-9-23-16)6-12(14)17(13)10-4-2-3-5-11(10)18(19)20/h2-7,13,17H,8-9H2,1H3
InChIKeyVYAUGDIEILQQQL-UHFFFAOYSA-N
XLogP2.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one?
The IUPAC name of 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one (CID 68827772) is 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one.
What is the SMILES notation for 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one?
The canonical SMILES for 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one is CN1C(=O)c2ccccc2C2c3cc4c(cc3OCC21)OCO4.
What is the InChIKey of 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one?
The InChIKey is VYAUGDIEILQQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-19-13-8-21-14-7-16-15(22-9-23-16)6-12(14)17(13)10-4-2-3-5-11(10)18(19)20/h2-7,13,17H,8-9H2,1H3.
What are the key properties of 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one?
14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one has a molecular weight of 309.32 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-5,7,11-trioxa-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaen-15-one is sourced from PubChem (CID 68827772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).