2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine

C27H25N7O — CID 18998718

IUPAC2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)OCc1ccccc1/C2=C/c1nn[nH]n1
InChIInChI=1S/C27H25N7O/c1-4-25-29-26-16(2)11-17(3)28-27(26)34(25)14-18-9-10-21-22(13-24-30-32-33-31-24)20-8-6-5-7-19(20)15-35-23(21)12-18/h5-13H,4,14-15H2,1-3H3,(H,30,31,32,33)/b22-13-
InChIKeyJBBUCVWWNHVFHY-XKZIYDEJSA-N
MW463.55 g/mol
LogP4.65
Rot. Bonds4

About 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 18998718) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID18998718
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)OCc1ccccc1/C2=C/c1nn[nH]n1
InChIInChI=1S/C27H25N7O/c1-4-25-29-26-16(2)11-17(3)28-27(26)34(25)14-18-9-10-21-22(13-24-30-32-33-31-24)20-8-6-5-7-19(20)15-35-23(21)12-18/h5-13H,4,14-15H2,1-3H3,(H,30,31,32,33)/b22-13-
InChIKeyJBBUCVWWNHVFHY-XKZIYDEJSA-N
XLogP4.65
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine (CID 18998718) is 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)OCc1ccccc1/C2=C/c1nn[nH]n1.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is JBBUCVWWNHVFHY-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H25N7O/c1-4-25-29-26-16(2)11-17(3)28-27(26)34(25)14-18-9-10-21-22(13-24-30-32-33-31-24)20-8-6-5-7-19(20)15-35-23(21)12-18/h5-13H,4,14-15H2,1-3H3,(H,30,31,32,33)/b22-13-.
What are the key properties of 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine?
2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 463.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dimethyl-3-[[(11Z)-11-(2H-tetrazol-5-ylmethylidene)-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 18998718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).