18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene

C21H12N2O — CID 139038400

IUPAC18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene
SMILESc1ccc2c(c1)nn1c3ccccc3c3oc4ccccc4c3c21
InChIInChI=1S/C21H12N2O/c1-4-10-16-13(7-1)20-19-15-9-3-6-12-18(15)24-21(19)14-8-2-5-11-17(14)23(20)22-16/h1-12H
InChIKeyFFUBTZDZDZOZLU-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.54
Rot. Bonds

About 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene

18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 139038400) has the molecular formula C21H12N2O and a molecular weight of 308.34 g/mol. Its IUPAC name is 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene
PubChem CID139038400
Molecular FormulaC21H12N2O
Molecular Weight308.34 g/mol
Exact Mass308.09
IUPAC Name18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene
SMILESc1ccc2c(c1)nn1c3ccccc3c3oc4ccccc4c3c21
InChIInChI=1S/C21H12N2O/c1-4-10-16-13(7-1)20-19-15-9-3-6-12-18(15)24-21(19)14-8-2-5-11-17(14)23(20)22-16/h1-12H
InChIKeyFFUBTZDZDZOZLU-UHFFFAOYSA-N
XLogP5.54
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene (CID 139038400) is 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene is c1ccc2c(c1)nn1c3ccccc3c3oc4ccccc4c3c21.
What is the InChIKey of 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is FFUBTZDZDZOZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O/c1-4-10-16-13(7-1)20-19-15-9-3-6-12-18(15)24-21(19)14-8-2-5-11-17(14)23(20)22-16/h1-12H.
What are the key properties of 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene?
18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 308.34 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxa-9,10-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2,4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 139038400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).