6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C16H19ClN2O3 — CID 2995165

IUPAC6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1
InChIInChI=1S/C16H19ClN2O3/c1-11-4-6-18(7-5-11)15(20)9-19-13-8-12(17)2-3-14(13)22-10-16(19)21/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyHEKMAFNLHZHKTK-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.32
Rot. Bonds2

About 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 2995165) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID2995165
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1
InChIInChI=1S/C16H19ClN2O3/c1-11-4-6-18(7-5-11)15(20)9-19-13-8-12(17)2-3-14(13)22-10-16(19)21/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyHEKMAFNLHZHKTK-UHFFFAOYSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one 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 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 2995165) is 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is CC1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is HEKMAFNLHZHKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-11-4-6-18(7-5-11)15(20)9-19-13-8-12(17)2-3-14(13)22-10-16(19)21/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 322.79 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 2995165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).