2-(4-chlorophenyl)-3-methyl-1,4-oxazepane

C12H16ClNO — CID 43498435

IUPAC2-(4-chlorophenyl)-3-methyl-1,4-oxazepane
SMILESCC1NCCCOC1c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-9-12(15-8-2-7-14-9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3
InChIKeyXRYQDKJWOWDECI-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.78
Rot. Bonds1

About 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane

2-(4-chlorophenyl)-3-methyl-1,4-oxazepane (PubChem CID 43498435) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-1,4-oxazepane
PubChem CID43498435
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name2-(4-chlorophenyl)-3-methyl-1,4-oxazepane
SMILESCC1NCCCOC1c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-9-12(15-8-2-7-14-9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3
InChIKeyXRYQDKJWOWDECI-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-3-methyl-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

Related Compounds

(2R,3S)-3-methyl-2-(4-methylphenyl)morpholine
CID 93262596
(2S,3R)-2,3-bis(4-chlorophenyl)-1,4-dioxane
CID 71365494
2-(4-ethylphenyl)-3-methylmorpholine
CID 43310155
2-(4-chlorophenyl)-3,5-dimethylmorpholine
CID 43367104
2-(4-chlorophenyl)-6-cyclopropyl-3-methylmorpholine
CID 63297543
2-(4-ethoxyphenyl)-3-methylmorpholine
CID 82286594
carbamic acid;3-methyl-2-phenylmorpholine
CID 22214019
2-(3-bromophenyl)-3-methylmorpholine
CID 82623438
2-(4-chlorophenyl)pyrrolidine;ethane
CID 177172941
(2S,3S)-2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-methylmorpholine
CID 126836923
(2S)-2-(4-chlorophenyl)pyrrolidine
CID 7009380
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane (CID 43498435) is 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane is CC1NCCCOC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane?
The InChIKey is XRYQDKJWOWDECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9-12(15-8-2-7-14-9)10-3-5-11(13)6-4-10/h3-6,9,12,14H,2,7-8H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane?
2-(4-chlorophenyl)-3-methyl-1,4-oxazepane has a molecular weight of 225.72 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-1,4-oxazepane is sourced from PubChem (CID 43498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).