24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one

C23H11N3O2 — CID 164528151

IUPAC24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
SMILESO=c1oc2cc3c4ccncc4n4c5cnccc5c(c2c2ccccc12)c34
InChIInChI=1S/C23H11N3O2/c27-23-14-4-2-1-3-13(14)20-19(28-23)9-16-12-5-7-24-10-17(12)26-18-11-25-8-6-15(18)21(20)22(16)26/h1-11H
InChIKeyZFMSPWXWKQDUAZ-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.89
Rot. Bonds

About 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one

24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one (PubChem CID 164528151) has the molecular formula C23H11N3O2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one.

Molecular Properties

Compound Name24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
PubChem CID164528151
Molecular FormulaC23H11N3O2
Molecular Weight361.36 g/mol
Exact Mass361.09
IUPAC Name24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
SMILESO=c1oc2cc3c4ccncc4n4c5cnccc5c(c2c2ccccc12)c34
InChIInChI=1S/C23H11N3O2/c27-23-14-4-2-1-3-13(14)20-19(28-23)9-16-12-5-7-24-10-17(12)26-18-11-25-8-6-15(18)21(20)22(16)26/h1-11H
InChIKeyZFMSPWXWKQDUAZ-UHFFFAOYSA-N
XLogP4.89
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?
The IUPAC name of 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one (CID 164528151) is 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one.
What is the SMILES notation for 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?
The canonical SMILES for 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one is O=c1oc2cc3c4ccncc4n4c5cnccc5c(c2c2ccccc12)c34.
What is the InChIKey of 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?
The InChIKey is ZFMSPWXWKQDUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11N3O2/c27-23-14-4-2-1-3-13(14)20-19(28-23)9-16-12-5-7-24-10-17(12)26-18-11-25-8-6-15(18)21(20)22(16)26/h1-11H.
What are the key properties of 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one?
24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one has a molecular weight of 361.36 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one is sourced from PubChem (CID 164528151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).