2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide

C18H18N2O3 — CID 9032844

IUPAC2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-12(13-7-3-2-4-8-13)19-17(21)11-16-18(22)20-14-9-5-6-10-15(14)23-16/h2-10,12,16H,11H2,1H3,(H,19,21)(H,20,22)/t12-,16-/m0/s1
InChIKeyDNFVYCBKXLLUFZ-LRDDRELGSA-N
MW310.35 g/mol
LogP2.65
Rot. Bonds4

About 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 9032844) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID9032844
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-12(13-7-3-2-4-8-13)19-17(21)11-16-18(22)20-14-9-5-6-10-15(14)23-16/h2-10,12,16H,11H2,1H3,(H,19,21)(H,20,22)/t12-,16-/m0/s1
InChIKeyDNFVYCBKXLLUFZ-LRDDRELGSA-N
XLogP2.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
2-(6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(1-phenylethyl)acetamide
CID 20881750
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948836
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948835
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9369134
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40642850
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063
4-methyl-2-[[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]methyl]pentanoic acid
CID 120528611
N',N'-dibenzyl-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9226903
N-(6-methyl-2-pyridinyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769936

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 9032844) is 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is DNFVYCBKXLLUFZ-LRDDRELGSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(13-7-3-2-4-8-13)19-17(21)11-16-18(22)20-14-9-5-6-10-15(14)23-16/h2-10,12,16H,11H2,1H3,(H,19,21)(H,20,22)/t12-,16-/m0/s1.
What are the key properties of 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 310.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 9032844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).