12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene

C23H14N2O — CID 132849955

IUPAC12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene
SMILESc1ccc2c3c(ccc2c1)OCc1cc2c(cnc4ccccc42)nc1-3
InChIInChI=1S/C23H14N2O/c1-2-6-16-14(5-1)9-10-21-22(16)23-15(13-26-21)11-18-17-7-3-4-8-19(17)24-12-20(18)25-23/h1-12H,13H2
InChIKeyPUWZYEXVVVHYLF-UHFFFAOYSA-N
MW334.38 g/mol
LogP5.50
Rot. Bonds

About 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene

12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene (PubChem CID 132849955) has the molecular formula C23H14N2O and a molecular weight of 334.38 g/mol. Its IUPAC name is 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene.

Molecular Properties

Compound Name12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene
PubChem CID132849955
Molecular FormulaC23H14N2O
Molecular Weight334.38 g/mol
Exact Mass334.11
IUPAC Name12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene
SMILESc1ccc2c3c(ccc2c1)OCc1cc2c(cnc4ccccc42)nc1-3
InChIInChI=1S/C23H14N2O/c1-2-6-16-14(5-1)9-10-21-22(16)23-15(13-26-21)11-18-17-7-3-4-8-19(17)24-12-20(18)25-23/h1-12H,13H2
InChIKeyPUWZYEXVVVHYLF-UHFFFAOYSA-N
XLogP5.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene?
The IUPAC name of 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene (CID 132849955) is 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene.
What is the SMILES notation for 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene?
The canonical SMILES for 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene is c1ccc2c3c(ccc2c1)OCc1cc2c(cnc4ccccc42)nc1-3.
What is the InChIKey of 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene?
The InChIKey is PUWZYEXVVVHYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O/c1-2-6-16-14(5-1)9-10-21-22(16)23-15(13-26-21)11-18-17-7-3-4-8-19(17)24-12-20(18)25-23/h1-12H,13H2.
What are the key properties of 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene?
12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene has a molecular weight of 334.38 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxa-23,26-diazahexacyclo[12.12.0.02,11.03,8.016,25.017,22]hexacosa-1(26),2(11),3,5,7,9,14,16(25),17,19,21,23-dodecaene is sourced from PubChem (CID 132849955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).