7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine

C21H15N4O2+ — CID 166570725

IUPAC7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1n2c(c[n+]1C)oc1ncccc12
InChIInChI=1S/C21H15N4O2/c1-12-7-8-13-14-5-3-9-22-19(14)27-18(13)17(12)21-24(2)11-16-25(21)15-6-4-10-23-20(15)26-16/h3-11H,1-2H3/q+1
InChIKeyPAKBJAFNLDICQN-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.17
Rot. Bonds1

About 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine

7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 166570725) has the molecular formula C21H15N4O2+ and a molecular weight of 355.38 g/mol. Its IUPAC name is 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID166570725
Molecular FormulaC21H15N4O2+
Molecular Weight355.38 g/mol
Exact Mass355.12
IUPAC Name7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1-c1n2c(c[n+]1C)oc1ncccc12
InChIInChI=1S/C21H15N4O2/c1-12-7-8-13-14-5-3-9-22-19(14)27-18(13)17(12)21-24(2)11-16-25(21)15-6-4-10-23-20(15)26-16/h3-11H,1-2H3/q+1
InChIKeyPAKBJAFNLDICQN-UHFFFAOYSA-N
XLogP4.17
TPSA60.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570692
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570631
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 167388050
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140906415
2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
CID 166570575
2-deuterio-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158446157
8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140861501
8-[1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-3-methyl-5-phenylbenzimidazol-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 159015749
8-(1,5-dimethylpyridin-1-ium-2-yl)-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 153237527

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine (CID 166570725) is 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1-c1n2c(c[n+]1C)oc1ncccc12.
What is the InChIKey of 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is PAKBJAFNLDICQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N4O2/c1-12-7-8-13-14-5-3-9-22-19(14)27-18(13)17(12)21-24(2)11-16-25(21)15-6-4-10-23-20(15)26-16/h3-11H,1-2H3/q+1.
What are the key properties of 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine?
7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 355.38 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 166570725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).