4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane

C22H30N2O — CID 134380053

IUPAC4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane
SMILESC=C(C)c1ccc(C)c(C2=CN(C)C(C)C(N3CCCOCC3)=C2)c1
InChIInChI=1S/C22H30N2O/c1-16(2)19-8-7-17(3)21(13-19)20-14-22(18(4)23(5)15-20)24-9-6-11-25-12-10-24/h7-8,13-15,18H,1,6,9-12H2,2-5H3
InChIKeyJLOQWGLWAHLNQL-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.31
Rot. Bonds3

About 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane

4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane (PubChem CID 134380053) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane
PubChem CID134380053
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane
SMILESC=C(C)c1ccc(C)c(C2=CN(C)C(C)C(N3CCCOCC3)=C2)c1
InChIInChI=1S/C22H30N2O/c1-16(2)19-8-7-17(3)21(13-19)20-14-22(18(4)23(5)15-20)24-9-6-11-25-12-10-24/h7-8,13-15,18H,1,6,9-12H2,2-5H3
InChIKeyJLOQWGLWAHLNQL-UHFFFAOYSA-N
XLogP4.31
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane?
The IUPAC name of 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane (CID 134380053) is 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane.
What is the SMILES notation for 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane?
The canonical SMILES for 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane is C=C(C)c1ccc(C)c(C2=CN(C)C(C)C(N3CCCOCC3)=C2)c1.
What is the InChIKey of 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane?
The InChIKey is JLOQWGLWAHLNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16(2)19-8-7-17(3)21(13-19)20-14-22(18(4)23(5)15-20)24-9-6-11-25-12-10-24/h7-8,13-15,18H,1,6,9-12H2,2-5H3.
What are the key properties of 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane?
4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane has a molecular weight of 338.50 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dimethyl-5-(2-methyl-5-prop-1-en-2-ylphenyl)-2H-pyridin-3-yl]-1,4-oxazepane is sourced from PubChem (CID 134380053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).