11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

C21H15N3O2 — CID 139220066

IUPAC11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1nc2c(c(-c3ccccc3)nn2C)c2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H15N3O2/c1-12-16-17(14-10-6-7-11-15(14)26-21(16)25)18-19(13-8-4-3-5-9-13)23-24(2)20(18)22-12/h3-11H,1-2H3
InChIKeyCNKKIDSQRUXXQI-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.20
Rot. Bonds1

About 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (PubChem CID 139220066) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
PubChem CID139220066
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1nc2c(c(-c3ccccc3)nn2C)c2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H15N3O2/c1-12-16-17(14-10-6-7-11-15(14)26-21(16)25)18-19(13-8-4-3-5-9-13)23-24(2)20(18)22-12/h3-11H,1-2H3
InChIKeyCNKKIDSQRUXXQI-UHFFFAOYSA-N
XLogP4.20
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.20
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 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one with MolForge

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Related Compounds

5-(diethylamino)-14-methyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
CID 57382038
9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
CID 134838440
14,16-dimethyl-11-phenyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
CID 146036446
5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
CID 102366087
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
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
9-methyl-7-phenylbenzo[c]chromen-6-one
CID 16754507
4-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 130265836
12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide
CID 102366085
9-methoxy-7,8-diphenylnaphtho[2,1-c]chromen-6-one
CID 166440625
1,3,6-trimethyl-4-phenylpyrazolo[3,4-b]pyridine
CID 134120564
2,3-dimethyl-[1]benzofuro[3,2-c]chromen-6-one
CID 102369758

Frequently Asked Questions

What is the IUPAC name of 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The IUPAC name of 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 139220066) is 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.
What is the SMILES notation for 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The canonical SMILES for 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is Cc1nc2c(c(-c3ccccc3)nn2C)c2c1c(=O)oc1ccccc12.
What is the InChIKey of 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The InChIKey is CNKKIDSQRUXXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-12-16-17(14-10-6-7-11-15(14)26-21(16)25)18-19(13-8-4-3-5-9-13)23-24(2)20(18)22-12/h3-11H,1-2H3.
What are the key properties of 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one has a molecular weight of 341.37 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is sourced from PubChem (CID 139220066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).