13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one

C21H14N2O3 — CID 132849199

IUPAC13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one
SMILESCOc1ccc(-c2ccc3nc4c5ccccc5oc(=O)c4n3c2)cc1
InChIInChI=1S/C21H14N2O3/c1-25-15-9-6-13(7-10-15)14-8-11-18-22-19-16-4-2-3-5-17(16)26-21(24)20(19)23(18)12-14/h2-12H,1H3
InChIKeyOCNSIVHQJNDDCL-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.27
Rot. Bonds2

About 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one

13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one (PubChem CID 132849199) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one.

Molecular Properties

Compound Name13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one
PubChem CID132849199
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one
SMILESCOc1ccc(-c2ccc3nc4c5ccccc5oc(=O)c4n3c2)cc1
InChIInChI=1S/C21H14N2O3/c1-25-15-9-6-13(7-10-15)14-8-11-18-22-19-16-4-2-3-5-17(16)26-21(24)20(19)23(18)12-14/h2-12H,1H3
InChIKeyOCNSIVHQJNDDCL-UHFFFAOYSA-N
XLogP4.27
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one with MolForge

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Related Compounds

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11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 66562936
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CID 110272886
6-[4-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)phenyl]-9-phenylcarbazole-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one?
The IUPAC name of 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one (CID 132849199) is 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one.
What is the SMILES notation for 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one?
The canonical SMILES for 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one is COc1ccc(-c2ccc3nc4c5ccccc5oc(=O)c4n3c2)cc1.
What is the InChIKey of 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one?
The InChIKey is OCNSIVHQJNDDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c1-25-15-9-6-13(7-10-15)14-8-11-18-22-19-16-4-2-3-5-17(16)26-21(24)20(19)23(18)12-14/h2-12H,1H3.
What are the key properties of 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one?
13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one has a molecular weight of 342.35 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methoxyphenyl)-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one is sourced from PubChem (CID 132849199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).