1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one

C19H22N2O4 — CID 110069082

IUPAC1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
SMILESCCC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C19H22N2O4/c1-2-18(22)21-10-11-23-12-13-24-16-7-3-4-8-17(16)25-19-15(14-21)6-5-9-20-19/h3-9H,2,10-14H2,1H3
InChIKeyRQQHSKRNTOQKLZ-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.02
Rot. Bonds1

About 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one

1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one (PubChem CID 110069082) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
PubChem CID110069082
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
SMILESCCC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C19H22N2O4/c1-2-18(22)21-10-11-23-12-13-24-16-7-3-4-8-17(16)25-19-15(14-21)6-5-9-20-19/h3-9H,2,10-14H2,1H3
InChIKeyRQQHSKRNTOQKLZ-UHFFFAOYSA-N
XLogP3.02
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
The IUPAC name of 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one (CID 110069082) is 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one.
What is the SMILES notation for 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
The canonical SMILES for 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one is CCC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
The InChIKey is RQQHSKRNTOQKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-18(22)21-10-11-23-12-13-24-16-7-3-4-8-17(16)25-19-15(14-21)6-5-9-20-19/h3-9H,2,10-14H2,1H3.
What are the key properties of 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one?
1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one has a molecular weight of 342.39 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one is sourced from PubChem (CID 110069082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).