5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine

C27H25N7O — CID 11754146

IUPAC5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1
InChIInChI=1S/C27H25N7O/c1-4-7-24-29-25-16(2)12-17(3)28-27(25)34(24)15-18-10-11-20-21(26-30-32-33-31-26)14-19-8-5-6-9-22(19)35-23(20)13-18/h5-6,8-14H,4,7,15H2,1-3H3,(H,30,31,32,33)
InChIKeyXDUBODQCSFQUQE-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.26
Rot. Bonds5

About 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine

5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 11754146) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID11754146
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine
SMILESCCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1
InChIInChI=1S/C27H25N7O/c1-4-7-24-29-25-16(2)12-17(3)28-27(25)34(24)15-18-10-11-20-21(26-30-32-33-31-26)14-19-8-5-6-9-22(19)35-23(20)13-18/h5-6,8-14H,4,7,15H2,1-3H3,(H,30,31,32,33)
InChIKeyXDUBODQCSFQUQE-UHFFFAOYSA-N
XLogP5.26
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine (CID 11754146) is 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine is CCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)Oc1ccccc1C=C2c1nn[nH]n1.
What is the InChIKey of 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is XDUBODQCSFQUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-4-7-24-29-25-16(2)12-17(3)28-27(25)34(24)15-18-10-11-20-21(26-30-32-33-31-26)14-19-8-5-6-9-22(19)35-23(20)13-18/h5-6,8-14H,4,7,15H2,1-3H3,(H,30,31,32,33).
What are the key properties of 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine?
5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 463.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-propyl-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 11754146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).