3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

C16H19N3O — CID 155521278

IUPAC3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCOc1ccccc1Cc1cc2c(nn1)CCNCC2
InChIInChI=1S/C16H19N3O/c1-20-16-5-3-2-4-13(16)11-14-10-12-6-8-17-9-7-15(12)19-18-14/h2-5,10,17H,6-9,11H2,1H3
InChIKeyGPIKOZDUDSBIBV-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.76
Rot. Bonds3

About 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 155521278) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID155521278
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCOc1ccccc1Cc1cc2c(nn1)CCNCC2
InChIInChI=1S/C16H19N3O/c1-20-16-5-3-2-4-13(16)11-14-10-12-6-8-17-9-7-15(12)19-18-14/h2-5,10,17H,6-9,11H2,1H3
InChIKeyGPIKOZDUDSBIBV-UHFFFAOYSA-N
XLogP1.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 155521278) is 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is COc1ccccc1Cc1cc2c(nn1)CCNCC2.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is GPIKOZDUDSBIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-20-16-5-3-2-4-13(16)11-14-10-12-6-8-17-9-7-15(12)19-18-14/h2-5,10,17H,6-9,11H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 269.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 155521278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).