12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C22H16N2O — CID 168816732

IUPAC12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1cc(C)cc(-c2ncnc3oc4cc5ccccc5cc4c23)c1
InChIInChI=1S/C22H16N2O/c1-13-7-14(2)9-17(8-13)21-20-18-10-15-5-3-4-6-16(15)11-19(18)25-22(20)24-12-23-21/h3-12H,1-2H3
InChIKeyUDHNVNHIKFGNOX-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.81
Rot. Bonds1

About 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 168816732) has the molecular formula C22H16N2O and a molecular weight of 324.38 g/mol. Its IUPAC name is 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID168816732
Molecular FormulaC22H16N2O
Molecular Weight324.38 g/mol
Exact Mass324.13
IUPAC Name12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESCc1cc(C)cc(-c2ncnc3oc4cc5ccccc5cc4c23)c1
InChIInChI=1S/C22H16N2O/c1-13-7-14(2)9-17(8-13)21-20-18-10-15-5-3-4-6-16(15)11-19(18)25-22(20)24-12-23-21/h3-12H,1-2H3
InChIKeyUDHNVNHIKFGNOX-UHFFFAOYSA-N
XLogP5.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Related Compounds

12-(4,5,7-trimethylnaphthalen-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816751
15-methyl-12-(4-methylphenyl)-17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 167030941
2-(2,2-dimethylpropyl)-12-naphthalen-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 168816437
14-phenyl-12-(4-phenylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 129129246
2-deuterio-15-(3,5-dimethylphenyl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 176749058
2,16-dimethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126657797
15-(4-propan-2-ylphenyl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 168815880
14-phenyl-12-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 129129186
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-quinazolin-2-yl-[1]benzofuro[2,3-d]pyrimidine
CID 168746300
10-chloro-4-(3,5-dimethylphenyl)benzo[h]quinazoline
CID 150583315
7-dibenzofuran-2-yl-4-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 171580766
12-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816880

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 168816732) is 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is Cc1cc(C)cc(-c2ncnc3oc4cc5ccccc5cc4c23)c1.
What is the InChIKey of 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is UDHNVNHIKFGNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O/c1-13-7-14(2)9-17(8-13)21-20-18-10-15-5-3-4-6-16(15)11-19(18)25-22(20)24-12-23-21/h3-12H,1-2H3.
What are the key properties of 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 324.38 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,5-dimethylphenyl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 168816732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).