6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one

C25H28N2O5 — CID 93319359

IUPAC6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCCC2)C(=O)CO3)c1C
InChIInChI=1S/C25H28N2O5/c1-16-7-6-8-22(17(16)2)31-14-21(28)19-9-10-23-20(13-19)27(24(29)15-32-23)18(3)25(30)26-11-4-5-12-26/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyLVXDGPWPAXWTDT-SFHVURJKSA-N
MW436.51 g/mol
LogP3.30
Rot. Bonds6

About 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one

6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one (PubChem CID 93319359) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
PubChem CID93319359
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCCC2)C(=O)CO3)c1C
InChIInChI=1S/C25H28N2O5/c1-16-7-6-8-22(17(16)2)31-14-21(28)19-9-10-23-20(13-19)27(24(29)15-32-23)18(3)25(30)26-11-4-5-12-26/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3/t18-/m0/s1
InChIKeyLVXDGPWPAXWTDT-SFHVURJKSA-N
XLogP3.30
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-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

Related Compounds

2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034732
6-[2-(2,4-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846446
6-[2-(2,5-dimethylphenoxy)acetyl]-4-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 42846503
6-[2-(2,4-difluorophenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319465
6-[2-(3-methoxyphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
CID 46034592
6-[2-(3-methoxyphenoxy)acetyl]-4-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-1,4-benzoxazin-3-one
CID 93319537
(2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319166
2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 46034825
4-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 46035278
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 46155560

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one (CID 93319359) is 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one is Cc1cccc(OCC(=O)c2ccc3c(c2)N([C@@H](C)C(=O)N2CCCC2)C(=O)CO3)c1C.
What is the InChIKey of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one?
The InChIKey is LVXDGPWPAXWTDT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16-7-6-8-22(17(16)2)31-14-21(28)19-9-10-23-20(13-19)27(24(29)15-32-23)18(3)25(30)26-11-4-5-12-26/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one?
6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one has a molecular weight of 436.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dimethylphenoxy)acetyl]-4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 93319359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).