3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide

C17H22N2O4 — CID 35235363

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)COc2ccccc21)[C@@H]1CCCO1
InChIInChI=1S/C17H22N2O4/c1-12(14-7-4-10-22-14)18-16(20)8-9-19-13-5-2-3-6-15(13)23-11-17(19)21/h2-3,5-6,12,14H,4,7-11H2,1H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyQNIBNBOQSFCMMG-JSGCOSHPSA-N
MW318.37 g/mol
LogP1.49
Rot. Bonds5

About 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide

3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide (PubChem CID 35235363) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
PubChem CID35235363
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)COc2ccccc21)[C@@H]1CCCO1
InChIInChI=1S/C17H22N2O4/c1-12(14-7-4-10-22-14)18-16(20)8-9-19-13-5-2-3-6-15(13)23-11-17(19)21/h2-3,5-6,12,14H,4,7-11H2,1H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyQNIBNBOQSFCMMG-JSGCOSHPSA-N
XLogP1.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide with MolForge

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Related Compounds

3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35236252
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
N-[1-(oxolan-2-yl)ethyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 86979664
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468
methyl (2R)-3-hydroxy-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoate
CID 9278082
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]propanamide
CID 38610830
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-phenylpropanamide
CID 7346632
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide (CID 35235363) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide is C[C@H](NC(=O)CCN1C(=O)COc2ccccc21)[C@@H]1CCCO1.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
The InChIKey is QNIBNBOQSFCMMG-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(14-7-4-10-22-14)18-16(20)8-9-19-13-5-2-3-6-15(13)23-11-17(19)21/h2-3,5-6,12,14H,4,7-11H2,1H3,(H,18,20)/t12-,14-/m0/s1.
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide has a molecular weight of 318.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide is sourced from PubChem (CID 35235363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).