9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

C21H12N2O — CID 129128192

IUPAC9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3oc4ccccc4c3n21
InChIInChI=1S/C21H12N2O/c1-2-8-14-13(7-1)20-19(15-9-3-6-12-18(15)24-20)23-17-11-5-4-10-16(17)22-21(14)23/h1-12H
InChIKeyFRLVLLKEUWQXLH-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.54
Rot. Bonds

About 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene

9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (PubChem CID 129128192) has the molecular formula C21H12N2O and a molecular weight of 308.34 g/mol. Its IUPAC name is 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
PubChem CID129128192
Molecular FormulaC21H12N2O
Molecular Weight308.34 g/mol
Exact Mass308.09
IUPAC Name9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3oc4ccccc4c3n21
InChIInChI=1S/C21H12N2O/c1-2-8-14-13(7-1)20-19(15-9-3-6-12-18(15)24-20)23-17-11-5-4-10-16(17)22-21(14)23/h1-12H
InChIKeyFRLVLLKEUWQXLH-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 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene (CID 129128192) is 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is c1ccc2c(c1)nc1c3ccccc3c3oc4ccccc4c3n21.
What is the InChIKey of 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
The InChIKey is FRLVLLKEUWQXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O/c1-2-8-14-13(7-1)20-19(15-9-3-6-12-18(15)24-20)23-17-11-5-4-10-16(17)22-21(14)23/h1-12H.
What are the key properties of 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene?
9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-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 9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129128192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).