2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine

C17H17N3O — CID 67717428

IUPAC2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine
SMILESCc1nc2ncc(-c3ccc4c(c3)CCCCO4)cc2[nH]1
InChIInChI=1S/C17H17N3O/c1-11-19-15-9-14(10-18-17(15)20-11)12-5-6-16-13(8-12)4-2-3-7-21-16/h5-6,8-10H,2-4,7H2,1H3,(H,18,19,20)
InChIKeyXDDFMGGALZQBNI-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.65
Rot. Bonds1

About 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine

2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine (PubChem CID 67717428) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine
PubChem CID67717428
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine
SMILESCc1nc2ncc(-c3ccc4c(c3)CCCCO4)cc2[nH]1
InChIInChI=1S/C17H17N3O/c1-11-19-15-9-14(10-18-17(15)20-11)12-5-6-16-13(8-12)4-2-3-7-21-16/h5-6,8-10H,2-4,7H2,1H3,(H,18,19,20)
InChIKeyXDDFMGGALZQBNI-UHFFFAOYSA-N
XLogP3.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine (CID 67717428) is 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine is Cc1nc2ncc(-c3ccc4c(c3)CCCCO4)cc2[nH]1.
What is the InChIKey of 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is XDDFMGGALZQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-19-15-9-14(10-18-17(15)20-11)12-5-6-16-13(8-12)4-2-3-7-21-16/h5-6,8-10H,2-4,7H2,1H3,(H,18,19,20).
What are the key properties of 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine?
2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 279.34 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 67717428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).