14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one

C22H16N2O2 — CID 20869192

IUPAC14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one
SMILESCc1ccc(-n2nc3oc4ccc5ccccc5c4cc-3c2=O)cc1C
InChIInChI=1S/C22H16N2O2/c1-13-7-9-16(11-14(13)2)24-22(25)19-12-18-17-6-4-3-5-15(17)8-10-20(18)26-21(19)23-24/h3-12H,1-2H3
InChIKeyZINATIHOYZNGNZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.85
Rot. Bonds1

About 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one

14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one (PubChem CID 20869192) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one.

Molecular Properties

Compound Name14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one
PubChem CID20869192
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one
SMILESCc1ccc(-n2nc3oc4ccc5ccccc5c4cc-3c2=O)cc1C
InChIInChI=1S/C22H16N2O2/c1-13-7-9-16(11-14(13)2)24-22(25)19-12-18-17-6-4-3-5-15(17)8-10-20(18)26-21(19)23-24/h3-12H,1-2H3
InChIKeyZINATIHOYZNGNZ-UHFFFAOYSA-N
XLogP4.85
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one?
The IUPAC name of 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one (CID 20869192) is 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one.
What is the SMILES notation for 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one?
The canonical SMILES for 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one is Cc1ccc(-n2nc3oc4ccc5ccccc5c4cc-3c2=O)cc1C.
What is the InChIKey of 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one?
The InChIKey is ZINATIHOYZNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-13-7-9-16(11-14(13)2)24-22(25)19-12-18-17-6-4-3-5-15(17)8-10-20(18)26-21(19)23-24/h3-12H,1-2H3.
What are the key properties of 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one?
14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one has a molecular weight of 340.38 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3,4-dimethylphenyl)-11-oxa-13,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12,16-heptaen-15-one is sourced from PubChem (CID 20869192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).