5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

C21H21N3O2 — CID 146593458

IUPAC5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)oc1c3cc(C)c(N4C=CN(C)C4(C)C)cc3oc21
InChIInChI=1S/C21H21N3O2/c1-12-10-15-17(11-16(12)24-9-8-23(5)21(24,3)4)25-18-14-7-6-13(2)22-20(14)26-19(15)18/h6-11H,1-5H3
InChIKeyHXBPEVLHFNAPBM-UHFFFAOYSA-N
MW347.42 g/mol
LogP5.30
Rot. Bonds1

About 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene

5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (PubChem CID 146593458) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.

Molecular Properties

Compound Name5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
PubChem CID146593458
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
SMILESCc1ccc2c(n1)oc1c3cc(C)c(N4C=CN(C)C4(C)C)cc3oc21
InChIInChI=1S/C21H21N3O2/c1-12-10-15-17(11-16(12)24-9-8-23(5)21(24,3)4)25-18-14-7-6-13(2)22-20(14)26-19(15)18/h6-11H,1-5H3
InChIKeyHXBPEVLHFNAPBM-UHFFFAOYSA-N
XLogP5.30
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene with MolForge

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Related Compounds

1,2,2-trimethyl-3-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)imidazole
CID 155138295
5,12-dimethyl-13-(2-methylpyrazol-2-ium-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140827550
5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 122520461
2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153303687
2-methyl-8-[3-[4-[3-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-imidazol-1-yl]butyl]-2H-imidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 155607566
CID 140884084
CID 140884084
3,6-dimethylfuro[2,3-b]pyridine
CID 58047057
CID 140884066
CID 140884066
8-[(2S)-3-ethyl-2-methyl-2H-imidazol-1-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 118085549
2,7-dimethylpyrano[2,3-b]pyridin-4-one
CID 169285034
8-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-3-[2,6-di(propan-2-yl)phenyl]-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 165060179

Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The IUPAC name of 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene (CID 146593458) is 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene.
What is the SMILES notation for 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The canonical SMILES for 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is Cc1ccc2c(n1)oc1c3cc(C)c(N4C=CN(C)C4(C)C)cc3oc21.
What is the InChIKey of 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
The InChIKey is HXBPEVLHFNAPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12-10-15-17(11-16(12)24-9-8-23(5)21(24,3)4)25-18-14-7-6-13(2)22-20(14)26-19(15)18/h6-11H,1-5H3.
What are the key properties of 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene?
5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene has a molecular weight of 347.42 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-13-(2,2,3-trimethylimidazol-1-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene is sourced from PubChem (CID 146593458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).