9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene

C22H15NO — CID 145276954

IUPAC9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene
SMILESC1=CC2Oc3ccccc3C2c2cc3c(cc21)[nH]c1ccccc13
InChIInChI=1S/C22H15NO/c1-3-7-18-14(5-1)17-12-16-13(11-19(17)23-18)9-10-21-22(16)15-6-2-4-8-20(15)24-21/h1-12,21-23H
InChIKeyGMEJZUGJUHDDIW-UHFFFAOYSA-N
MW309.37 g/mol
LogP5.24
Rot. Bonds

About 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene

9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene (PubChem CID 145276954) has the molecular formula C22H15NO and a molecular weight of 309.37 g/mol. Its IUPAC name is 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene.

Molecular Properties

Compound Name9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene
PubChem CID145276954
Molecular FormulaC22H15NO
Molecular Weight309.37 g/mol
Exact Mass309.12
IUPAC Name9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene
SMILESC1=CC2Oc3ccccc3C2c2cc3c(cc21)[nH]c1ccccc13
InChIInChI=1S/C22H15NO/c1-3-7-18-14(5-1)17-12-16-13(11-19(17)23-18)9-10-21-22(16)15-6-2-4-8-20(15)24-21/h1-12,21-23H
InChIKeyGMEJZUGJUHDDIW-UHFFFAOYSA-N
XLogP5.24
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene?
The IUPAC name of 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene (CID 145276954) is 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene.
What is the SMILES notation for 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene?
The canonical SMILES for 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene is C1=CC2Oc3ccccc3C2c2cc3c(cc21)[nH]c1ccccc13.
What is the InChIKey of 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene?
The InChIKey is GMEJZUGJUHDDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO/c1-3-7-18-14(5-1)17-12-16-13(11-19(17)23-18)9-10-21-22(16)15-6-2-4-8-20(15)24-21/h1-12,21-23H.
What are the key properties of 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene?
9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene has a molecular weight of 309.37 g/mol, XLogP of 5.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),3,5,7,11,13,15(23),17,19,21-decaene is sourced from PubChem (CID 145276954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).