3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

C16H19N3 — CID 155512645

IUPAC3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCC(c1ccccc1)c1cc2c(nn1)CCNCC2
InChIInChI=1S/C16H19N3/c1-12(13-5-3-2-4-6-13)16-11-14-7-9-17-10-8-15(14)18-19-16/h2-6,11-12,17H,7-10H2,1H3
InChIKeyYPKBSOBJHHNKTF-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.32
Rot. Bonds2

About 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine

3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (PubChem CID 155512645) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.

Molecular Properties

Compound Name3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
PubChem CID155512645
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine
SMILESCC(c1ccccc1)c1cc2c(nn1)CCNCC2
InChIInChI=1S/C16H19N3/c1-12(13-5-3-2-4-6-13)16-11-14-7-9-17-10-8-15(14)18-19-16/h2-6,11-12,17H,7-10H2,1H3
InChIKeyYPKBSOBJHHNKTF-UHFFFAOYSA-N
XLogP2.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The IUPAC name of 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine (CID 155512645) is 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine.
What is the SMILES notation for 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The canonical SMILES for 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is CC(c1ccccc1)c1cc2c(nn1)CCNCC2.
What is the InChIKey of 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
The InChIKey is YPKBSOBJHHNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12(13-5-3-2-4-6-13)16-11-14-7-9-17-10-8-15(14)18-19-16/h2-6,11-12,17H,7-10H2,1H3.
What are the key properties of 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine?
3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine has a molecular weight of 253.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepine is sourced from PubChem (CID 155512645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).