(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide

C12H13N3O3 — CID 54292721

IUPAC(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide
SMILESCc1cccc2c(=O)oc(N[C@@H](C)C(N)=O)nc12
InChIInChI=1S/C12H13N3O3/c1-6-4-3-5-8-9(6)15-12(18-11(8)17)14-7(2)10(13)16/h3-5,7H,1-2H3,(H2,13,16)(H,14,15)/t7-/m0/s1
InChIKeyRYQLUXVXMSNNEL-ZETCQYMHSA-N
MW247.25 g/mol
LogP0.78
Rot. Bonds3

About (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide

(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide (PubChem CID 54292721) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide
PubChem CID54292721
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide
SMILESCc1cccc2c(=O)oc(N[C@@H](C)C(N)=O)nc12
InChIInChI=1S/C12H13N3O3/c1-6-4-3-5-8-9(6)15-12(18-11(8)17)14-7(2)10(13)16/h3-5,7H,1-2H3,(H2,13,16)(H,14,15)/t7-/m0/s1
InChIKeyRYQLUXVXMSNNEL-ZETCQYMHSA-N
XLogP0.78
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide?
The IUPAC name of (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide (CID 54292721) is (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide.
What is the SMILES notation for (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide?
The canonical SMILES for (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide is Cc1cccc2c(=O)oc(N[C@@H](C)C(N)=O)nc12.
What is the InChIKey of (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide?
The InChIKey is RYQLUXVXMSNNEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-6-4-3-5-8-9(6)15-12(18-11(8)17)14-7(2)10(13)16/h3-5,7H,1-2H3,(H2,13,16)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide?
(2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide has a molecular weight of 247.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]propanamide is sourced from PubChem (CID 54292721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).