20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one

C18H23NO6 — CID 25146439

IUPAC20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one
SMILESCc1cc(=O)oc2c3c(ccc12)OCCOCCNCCOCCO3
InChIInChI=1S/C18H23NO6/c1-13-12-16(20)25-17-14(13)2-3-15-18(17)24-11-9-22-7-5-19-4-6-21-8-10-23-15/h2-3,12,19H,4-11H2,1H3
InChIKeyPBGPTMZMFRDOAV-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.50
Rot. Bonds

About 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one

20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one (PubChem CID 25146439) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one.

Molecular Properties

Compound Name20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one
PubChem CID25146439
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one
SMILESCc1cc(=O)oc2c3c(ccc12)OCCOCCNCCOCCO3
InChIInChI=1S/C18H23NO6/c1-13-12-16(20)25-17-14(13)2-3-15-18(17)24-11-9-22-7-5-19-4-6-21-8-10-23-15/h2-3,12,19H,4-11H2,1H3
InChIKeyPBGPTMZMFRDOAV-UHFFFAOYSA-N
XLogP1.50
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one?
The IUPAC name of 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one (CID 25146439) is 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one.
What is the SMILES notation for 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one?
The canonical SMILES for 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one is Cc1cc(=O)oc2c3c(ccc12)OCCOCCNCCOCCO3.
What is the InChIKey of 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one?
The InChIKey is PBGPTMZMFRDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-13-12-16(20)25-17-14(13)2-3-15-18(17)24-11-9-22-7-5-19-4-6-21-8-10-23-15/h2-3,12,19H,4-11H2,1H3.
What are the key properties of 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one?
20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one has a molecular weight of 349.38 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-2,5,11,14,17-pentaoxa-8-azatricyclo[13.8.0.016,21]tricosa-1(15),16(21),19,22-tetraen-18-one is sourced from PubChem (CID 25146439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).