1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one

C17H17ClN2O3 — CID 91652198

IUPAC1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one
SMILESCC1CN(C(=O)CCn2ccccc2=O)c2cccc(Cl)c2O1
InChIInChI=1S/C17H17ClN2O3/c1-12-11-20(14-6-4-5-13(18)17(14)23-12)16(22)8-10-19-9-3-2-7-15(19)21/h2-7,9,12H,8,10-11H2,1H3
InChIKeyZMPAIGZLAASMPI-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.71
Rot. Bonds3

About 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one

1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one (PubChem CID 91652198) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one
PubChem CID91652198
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one
SMILESCC1CN(C(=O)CCn2ccccc2=O)c2cccc(Cl)c2O1
InChIInChI=1S/C17H17ClN2O3/c1-12-11-20(14-6-4-5-13(18)17(14)23-12)16(22)8-10-19-9-3-2-7-15(19)21/h2-7,9,12H,8,10-11H2,1H3
InChIKeyZMPAIGZLAASMPI-UHFFFAOYSA-N
XLogP2.71
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-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 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one (CID 91652198) is 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one is CC1CN(C(=O)CCn2ccccc2=O)c2cccc(Cl)c2O1.
What is the InChIKey of 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one?
The InChIKey is ZMPAIGZLAASMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-12-11-20(14-6-4-5-13(18)17(14)23-12)16(22)8-10-19-9-3-2-7-15(19)21/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one?
1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one has a molecular weight of 332.79 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 91652198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).