2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole

C22H14N2O2 — CID 176787781

IUPAC2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole
SMILESCn1ccnc1-c1cccc2c1oc1ccc3oc4ccccc4c3c12
InChIInChI=1S/C22H14N2O2/c1-24-12-11-23-22(24)15-7-4-6-14-20-18(26-21(14)15)10-9-17-19(20)13-5-2-3-8-16(13)25-17/h2-12H,1H3
InChIKeyNDNYMFLHCYYVPJ-UHFFFAOYSA-N
MW338.37 g/mol
LogP5.89
Rot. Bonds1

About 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole

2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole (PubChem CID 176787781) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole.

Molecular Properties

Compound Name2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole
PubChem CID176787781
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Name2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole
SMILESCn1ccnc1-c1cccc2c1oc1ccc3oc4ccccc4c3c12
InChIInChI=1S/C22H14N2O2/c1-24-12-11-23-22(24)15-7-4-6-14-20-18(26-21(14)15)10-9-17-19(20)13-5-2-3-8-16(13)25-17/h2-12H,1H3
InChIKeyNDNYMFLHCYYVPJ-UHFFFAOYSA-N
XLogP5.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole with MolForge

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Related Compounds

1-methyl-2-(9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)imidazole
CID 176787685
4-[2-(2-dibenzofuran-4-ylimidazol-1-yl)ethyl]-1,2,4-triazole
CID 70786983
4-[6-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-2,6-diphenylpyrimidine
CID 176787889
8-(1-methylimidazol-2-yl)-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 129021174
2-[2-(3-dibenzofuran-4-ylisoquinolin-1-yl)ethyl]-6-(1-methylimidazol-2-yl)phenol
CID 168843921
1-[2-(1-methylimidazol-2-yl)phenyl]ethanamine
CID 63976847
7-[3-(3,5-diphenylphenyl)phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 162495178
1,3-dimethyl-2-(6-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)imidazol-1-ium
CID 176787528
7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 130185376
1-dibenzofuran-1-yl-2-phenylimidazole
CID 58400945
7-(10-dibenzofuran-3-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314427
2-(2,3-dichlorophenyl)-1-methylimidazole
CID 110540593

Frequently Asked Questions

What is the IUPAC name of 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole?
The IUPAC name of 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole (CID 176787781) is 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole.
What is the SMILES notation for 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole?
The canonical SMILES for 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole is Cn1ccnc1-c1cccc2c1oc1ccc3oc4ccccc4c3c12.
What is the InChIKey of 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole?
The InChIKey is NDNYMFLHCYYVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2/c1-24-12-11-23-22(24)15-7-4-6-14-20-18(26-21(14)15)10-9-17-19(20)13-5-2-3-8-16(13)25-17/h2-12H,1H3.
What are the key properties of 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole?
2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole has a molecular weight of 338.37 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-1-methylimidazole is sourced from PubChem (CID 176787781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).