(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one

C21H19N3O2 — CID 90058875

IUPAC(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
SMILESC/C1=C/COc2ccc3cccc(c3n2)-c2cc3c([nH]2)C(CNC3=O)C1
InChIInChI=1S/C21H19N3O2/c1-12-7-8-26-18-6-5-13-3-2-4-15(19(13)24-18)17-10-16-20(23-17)14(9-12)11-22-21(16)25/h2-7,10,14,23H,8-9,11H2,1H3,(H,22,25)/b12-7-
InChIKeySFNFGRMYOHFBQA-GHXNOFRVSA-N
MW345.40 g/mol
LogP3.79
Rot. Bonds

About (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one

(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one (PubChem CID 90058875) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one.

Molecular Properties

Compound Name(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
PubChem CID90058875
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one
SMILESC/C1=C/COc2ccc3cccc(c3n2)-c2cc3c([nH]2)C(CNC3=O)C1
InChIInChI=1S/C21H19N3O2/c1-12-7-8-26-18-6-5-13-3-2-4-15(19(13)24-18)17-10-16-20(23-17)14(9-12)11-22-21(16)25/h2-7,10,14,23H,8-9,11H2,1H3,(H,22,25)/b12-7-
InChIKeySFNFGRMYOHFBQA-GHXNOFRVSA-N
XLogP3.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
The IUPAC name of (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one (CID 90058875) is (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one.
What is the SMILES notation for (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
The canonical SMILES for (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one is C/C1=C/COc2ccc3cccc(c3n2)-c2cc3c([nH]2)C(CNC3=O)C1.
What is the InChIKey of (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
The InChIKey is SFNFGRMYOHFBQA-GHXNOFRVSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-12-7-8-26-18-6-5-13-3-2-4-15(19(13)24-18)17-10-16-20(23-17)14(9-12)11-22-21(16)25/h2-7,10,14,23H,8-9,11H2,1H3,(H,22,25)/b12-7-.
What are the key properties of (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one?
(11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one has a molecular weight of 345.40 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-methyl-14-oxa-3,7,23-triazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(21),2(24),4,11,15(23),16,18(22),19-octaen-6-one is sourced from PubChem (CID 90058875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).