3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide

C17H21N3O4 — CID 95596856

IUPAC3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)N[C@@H]2CCC(=O)NC2)C1=O
InChIInChI=1S/C17H21N3O4/c1-11-17(23)20(13-4-2-3-5-14(13)24-11)9-8-16(22)19-12-6-7-15(21)18-10-12/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,19,22)/t11-,12+/m0/s1
InChIKeyBAWLPEIUHTZMII-NWDGAFQWSA-N
MW331.37 g/mol
LogP0.59
Rot. Bonds4

About 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide

3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide (PubChem CID 95596856) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
PubChem CID95596856
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N(CCC(=O)N[C@@H]2CCC(=O)NC2)C1=O
InChIInChI=1S/C17H21N3O4/c1-11-17(23)20(13-4-2-3-5-14(13)24-11)9-8-16(22)19-12-6-7-15(21)18-10-12/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,19,22)/t11-,12+/m0/s1
InChIKeyBAWLPEIUHTZMII-NWDGAFQWSA-N
XLogP0.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide with MolForge

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Related Compounds

4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-oxopiperidin-3-yl)propanamide
CID 71935640
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-3-ylethyl)propanamide
CID 119536558
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388433
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 110830582
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51079032
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide?
The IUPAC name of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide (CID 95596856) is 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide.
What is the SMILES notation for 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide?
The canonical SMILES for 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide is C[C@@H]1Oc2ccccc2N(CCC(=O)N[C@@H]2CCC(=O)NC2)C1=O.
What is the InChIKey of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide?
The InChIKey is BAWLPEIUHTZMII-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-17(23)20(13-4-2-3-5-14(13)24-11)9-8-16(22)19-12-6-7-15(21)18-10-12/h2-5,11-12H,6-10H2,1H3,(H,18,21)(H,19,22)/t11-,12+/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide?
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide has a molecular weight of 331.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide is sourced from PubChem (CID 95596856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).